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USER‘S MANUAL
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TOPAS Tutorial Structure Dabase Table of Contents

TOPAS Tutorial Structure Dabase

Table of Contents

1 Introduction ...................................................................................................1
1.1 Scope and Features..................................................................................................................1
1.2 Setup .........................................................................................................................................3
1.3 Usage ........................................................................................................................................3
1.3.1 Loading structure entries from a TOPAS database ..................................................................3
1.3.2 Modification and extension of a TOPAS database ...................................................................4

2 Phase Listing.................................................................................................6

3 What´s New .................................................................................................28

3.1 Syntax Modification .................................................................................................................28
3.2 Bugfix ......................................................................................................................................28

DOC-M88-EXX070 V2 – 09.2006 i
TOPAS Tutorial Structure Dabase Introduction

TOPAS Tutorial Structure Dabase

1 Introduction
The "TOPAS Structure Database" is a crystal structure database which has been
specifically designed for Rietveld structure refinement and quantitative Rietveld
analysis.
The database contains a series of structure entries comprising the following informa-
tion: Compound name, molecular formula, crystal symmetry group, unit cell parame-
ters, atomic coordinates, temperature factors, microstructural properties and much
more (for details see section 1.1). The Sources are original journal articles. The crys-
tallographic data of which have been critically evaluated, supplemented and opti-
mized for direct use with TOPAS and TOPAS R.

1.1 Scope and Features

The "TOPAS Structure Database" is a selection of the principal phases used in pow-
der diffraction. The current release contains 345 structure entries covering the most
relevant industrial phases.
In the database, each structure entry is represented by a file (*.STR) in the TOPAS
"STR" format containing all relevant (micro)structural information. The STR format is
a subset of the TOPAS "INP" format, and therefore 100% compatible with the
TOPAS macro language (for details, please refer to the TOPAS technical reference).
Here are the following important benefits:
• All structure entries can be edited with a text editor. This allows the free modifica-
tion of all database entries.
• Structure-dependent refinement results can be saved as *.STR files. As a result,
the database can be easily extended by new or optimized data.
• Since TOPAS supports the "Crystallographic Information File" (CIF) format, it is
easily possible to extend the TOPAS database by crystal structure data of third
parties such as the ICSD and CSD databases.

Delivery includes an extensive, step-by-step tutorial providing an introduction into

TOPAS for quantitative Rietveld phase analysis.

DOC-M88-EXX070 V2 – 09.2006 1
Introduction TOPAS Tutorial Structure Dabase

Below a typical TOPAS structure database entry is shown (topaz.str):

STR(62) ' P2_1/n2_1/m2_1/a
phase_name "Topaz"
' Formula "Al2 Si O4 (F,OH)2"
' Group "Silicate"
' SubGroup ""
' UserGroup ""
' SubstSeries ""
' ICDD_number 120765

a @ 8.8000 min 8.7130 max 8.8890

b @ 8.4050 min 8.3200 max 8.4880
c @ 4.6520 min 4.6050 max 4.6990
al 90.000
be 90.000
ga 90.000
site s1 x 0.1309 y 0.0828 z 0.9030 occ AL+3 1.00 beq 0.340
site s2 x 0.4403 y =1/4; z 0.1028 occ SI+4 1.00 beq 0.290
site s3 x 0.5321 y =1/4; z 0.7964 occ O-2 1.00 beq 0.380
site s4 x 0.2560 y =1/4; z 0.0423 occ O-2 1.00 beq 0.390
site s5 x 0.9892 y 0.0924 z 0.2102 occ O-2 1.00 beq 0.370
site s6 x 0.2525 y 0.0561 z 0.5982 occ F-1 1.00 beq 0.520

CS_L(@, 1000 min 45)

PO(@, 1,, 1 1 2)
scale @ 0.001
MVW(0, 0, 0)
r_bragg 0

A structure entry may include the following information:

• Chemical and bibliographic information:
- compound name - chemical formula
- mineralogical classification - ICDD code (if existing)
• Crystallographic information:
- space group - unit cell parameters
- atomic coordinates - occupation factors
- temperature factors
• TOPAS specifics such as
- parameter attributes - equations
- all keywords with str scope
The latter makes the TOPAS structure database extremely powerful, as it allows the
optimization of each database entry according to your sample properties. Some ex-
amples which can be found in the structure entry above are:
• Each parameter can be set to fix or refine (@) by default
• For each parameter, minimum (min) and maximum (max) limits can be defined
• Certain properties of a crystallographic phase such as microstructure properties
(CS: crystallite size) or preferred orientation (PO: preferred orientation) can be
accounted for by default
For details concerning TOPAS keywords, please refer to the TOPAS technical refer-
ence.

2 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Introduction

1.2 Setup
The TOPAS Structure Database is delivered on a single CD-ROM. To install TOPAS,
insert the CD-ROM in your CD-ROM drive and run setup.exe.
The setup program will prompt you for the installation directory. It is recommended to
install the database into the default TOPAS directory, C:\TOPAS3.
The database files will be installed in the following subdirectory:
ƒ \Structure Database (TOPAS Structure Database)

1.3 Usage

1.3.1 Loading structure entries from a TOPAS database

To load a structure entry, proceed as follows:
1. Open the Parameters Window
2. Select the range item you want to add the structure information to and open its
context menu (click right mouse button)
3. Select Load STR(s)

4. Select the appropriate file(s). Multiselection is supported!

DOC-M88-EXX070 V2 – 09.2006 3
Introduction TOPAS Tutorial Structure Dabase

1.3.2 Modification and extension of a TOPAS database

For modification and extension there are the following possibilities:
• Edition of an *.STR file using a text editor
• Saving of structure dependent refinement results as *.STR files
• Addition of crystal structure data from third parties such as the ICSD and CSD
databases.

1.3.2.1 Edition of an structure entry using a text editor

*.STR files are plain ASCII files and can therefore be edited with any editor that is
capable of writing such plain ASCII files. The "NotePad" Editor that comes with your
Windows operating system is an ideal editor for this purpose.

1.3.2.2 Saving of structure-dependent refinement results as *.STR files

To save structure-dependent refinement results as *.STR files, proceed as follows:
1. Open the Parameters Window
2. Select the Structure item you want to save as an *.STR file and open its context
menu (click right mouse button)
3. Select Save Structure in STR format

4 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Introduction

1.3.2.3 Addition of crystal structure data from third party databases

To extend the TOPAS database by crystal structure data from third parties, the Crys-
tallographic Information File (CIF) format can be used. The procedure is as follows:
1. Open the Parameters Window (F2)
2. Select the range item to which you want to add the structure information and open
its context menu (click right mouse button)
3. Select Load CIF(s)

4. Select the appropriate file(s). Multiselection is supported!

5. Save the structure as an *.STR file (section 1.3.2.2)

DOC-M88-EXX070 V2 – 09.2006 5
Phase Listing TOPAS Tutorial Structure Dabase

2 Phase Listing
Phase Name Formula
Actinolite Na0.8Ca1.73Mg1.88Mn0.16Fe2.72Fe0.32Al0.32Si7.68O22(OH)2
Aegirine NaFeSi2O6
Akaganeite Fe8O8(OH)8Cl1.3
Akermanite Ca2MgSi2O7
Al2TiO5 Al2TiO5
Albite intermediate NaAlSi3O8
Albite NaAlSi3O8
AlF3 alpha AlF3
AlFeO3 AlFeO3
Almandine Fe3Al2Si3O12
Aluminum Nitride hex AlN
Alumina Gamma Al2.1O3.2
Alunite KAl3(SO4)2(OH)6
Alunogen Al2(SO4)2(H2O)22
Analcime NaAlSi2O6(H2O)
Anatase TiO2
Andalusite Al2SiO5
Anglesite PbSO4
Anhydrite CaSO4
Ankerite Fe0.2 CaMg0.8Fe0.2(CO3)2
Ankerite Fe0.55 CaMg0.45Fe0.55(CO3)2
Ankerite Fe0.7 CaMg0.3Fe0.7(CO3)2
Annite (K,Na)(Fe,Mg,Ti)3((OH,F,Cl)2AlSi3O10)
Anorthite CaAl2Si2O8
Albite high K0.16 K0.16Na0.84AlSi3O8
Albite high K0.25 K0.25Na0.75AlSi3O8
Albite high K0.33 K0.33Na0.67AlSi3O8
Anthracene C14H10
Aphthitalite K3Na(SO4)2
Aragonite CaCO3
Arcanite K2SO4
Arsenic As

6 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Space Group SG number Group SubGroup File Name (*.str)

C12/m1 12 Silicate Amphibole Actinoli
C12/c1 15 Silicate Pyroxene Aegirine
C12/m1 12 Oxides Akaganei
P-421m 113 Silicates Akermani
C2/m2/c21/m 63 Oxides Al2tio5
C-1 2 Silicate Feldspar Albint
C -1 2 Silicate Feldspar Albite
R-3 148 Halides Alf3-alpha
Pna21 33 Oxide Alfeo3
I41/a-32/d 230 Silicate Almandin
P63mc 186 Elements Aln
F41/d-32/m 227:2 Oxides Alumigam
R-32/m 166 Sulfate Alunite
P-1 2 Sulfate Alunogen
I41/a-32/d 230 Silicate Analcime
I41/a2/m2/d 141 Oxides Anatase
P21/n21/n2/m 58 Silicate Andalusi
P21/n21/m21/a 62 Sulfate Anglesit
C2/m2/c21/m 63 Sulfate Anhydrit
R-3 148 Carbonate Calcite Ankeri02
R-3 148 Carbonate Calcite Ankeri05
R-3 148 Carbonate Calcite Ankeri07
C12/m1 12 Silicate Mica Annite
P-1 2 Silicate Feldspars Anorthit
C-1 2 Silicate Feldspars Anortk15
C-1 2 Silicate Feldspars Anortk25
C-1 2 Silicate Feldspars Anortk33
P121/a1 14 Organics Anthrace
P-32/m1 164 Sulfate Aphthita
Pmcn 62 Carbonate Aragonite Aragonit
P21/n21/m21/a 62 Sulfate Arcanite
R-32/m 166 Elements Arsenic

DOC-M88-EXX070 V2 – 09.2006 7
Phase Listing TOPAS Tutorial Structure Dabase

Phase Name Formula

Arsenolite As2O3
Augite (Al0.209Ti0.029Mg0.664Fe0.098)(Ca0.668Na0.096)(Mg0.133Fe0.103) (Si1.851Al0.149)O6
Azurite Cu3(CO3)2(OH)2
Ba2Ti9O20 Ba2Ti9O20
Ba2TiO4 Ba2TiO4
Ba6Ti17O40 Ba6Ti17O40
Barite BaSO4
Bassanite CaSO4(H2O)0.5
BaTi2O5 BaTi2O5
BaTi4O9 BaTi4O9
BaTiO3 tetragonal BaTiO3
Bayerite Al(OH)3
Beryl Al2Be3Si6O18
Beudantite Pb(Fe,Al)3(As,SO4)2(OH)6
Biotite 1M K(Mg,Fe)3((OH)2AlSi3O10)
Boehmite Al(OH)3
Bonattite CuSO4(H2O)3
Bornite Cu5FeS4
Bredigite Ca1.7Mg0.3SiO4
Brookite TiO2
Brownmillerite (Si,Mg) Ca2Fe1.2Mg0.4Si0.4O5
Brucite Mg(OH)2
C2F Ca2Fe2O5
C2S alpha (Mumme) Ca2SiO4
C2S beta (Mumme) Ca2SiO4
C2S beta (Jost) Ca2SiO4
C2S gamma (Mumme) Ca2SiO4
C2SH alpha Ca2SiO4(H2O)
C3A cubic Ca3Al2O6
C3A Na cubic Ca8.688Na0.625Al6O18
C3A Na orthorhombic Ca8.5NaAl6O18
C3S3H Rosenhahnite Ca3(Si3O8)(OH)2
C3S rhomb. (Nishi) Ca3SiO5
C3S rhomb. (Jeffrey) Ca3SiO5

8 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Space Group SG number Group SubGroup File Name (*.str)

F41/d-32/m 227 Oxides Arsenoli
C12/c1 15 Silicate Pyroxene Augite
P121/c1 14 Carbonate Azurite
P-1 2 Oxide Ba2ti9o20
P121/c1 14 Oxide Ba2tio4
C12/c1 15 Oxide Ba6ti17o
P21/n21/m21/a 62 Sulfate Barite
C121 5 Sulfate Bassanit
C121 5 Oxide Bati2o5
P21/m21/m2/n 59:2 Oxide Bati4o9
P4mm 99 Oxide Batio3t
P121/a1 14 Hydroxide Bayerite
P6/m2/c2/c 192 Silicate Beryl
R-32/m 166 Sulfate Beudanti
C12/m1 12 Silicate Mica Biotite1M
C2/m2/c21/m 63 Hydroxide Boehmite
C1c1 9 Sulfate Bonattit
P21/b21/c21/a 61 Sulfide Bornite
Pnn2 34 Silicates Bredigit
P21/b21/c21/a 61 Oxides Brookite
P21/n21/m21/a 62 Oxide Brownmg
P-32/m1 164 Hydroxides Brucite
P21/n21/m21/a 62 Oxide C2f
P63/m2/m2/c 194 Silicates C2samu
P121/c1 14 Silicates C2sbmu
P121/n1 14 Silicates C2sb_jost
P21/n21/m21/a 62 Silicates C2sgamu
P21/b21/c21/a 61 Silicates C2shalph
P21/a-3 205 Oxide C3acub
P213 198 Oxide C3anacu
P21/b21/c21/a 61 Oxide C3anaort
P-1 2 Silicates C3s3h
R3m 160 Silicates C3sr3mni
R3m 160 Silicates C3srhjef

DOC-M88-EXX070 V2 – 09.2006 9
Phase Listing TOPAS Tutorial Structure Dabase

Phase Name Formula

C3S triclinic (Belov) Ca3SiO5
C3S monocl (Nishi) Ca3SiO5
C4AF Ca2FeAlO5
C6S3H gamma Dellaite Ca6(SiO4)(Si2O7)(OH)2
CA CaAl2O4
CA2 Grossite CaAl4O7
Ca4Al6O12SO4 (Calos) Ca4Al6O12SO4
Calcite CaCO3
Calcite magnesian Ca0.9Mg0.1CO3
Lime CaO
Carnallite KMgCl3(H20)6
Cassiterite SnO2
Celestine SrSO4
Cementite Fe3C Fe3C
Cerianite CeO2
Cerussite PbCO3
CF CaFe2O4
CFS Kirschsteinite CaFeSiO4
Chabazite Ca2Al4Si8O24(H2O)12
Chalcanthite CuSO4(H2O)5
Chalcocite Cu2S
Chalcopyrite CuFeS2
Chiolite Na5Al3F14
Chlorite IIb Mg2.96Fe1.55Fe0.14Al1.28(Si2.62Al1.38010)(OH)8
Chloritoid Mg0.75Fe0.15Al2SiO5(OH)2
Chromite (Fe,Mg)Cr2O4
Clinoptilolite KNa2Ca2(Al7Si29O72)(H2O)24
Clinozoisite Ca2Al3(Si2O7)(SiO4)(OH)O
Co3O4 Co3O4
CoO CoO
Copiapite MgFe4(SO4)6(OH)2(H2O)20
Cordierite Mg2Al4Si5O18
Corundum Al2O3
Cotunnite PbCl2

10 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Space Group SG number Group SubGroup File Name (*.str)

P-1 2 Silicates C3stbel
C1m1 8 Silicates C3Smono_nishi
Ima2 46 Oxide C4af
P-1 2 Silicates C6s3h
P121/c1 14 Oxide Ca
C12/c1 15 Oxide Ca2
Pcc2 27 Oxide Ca4al6o12so4
R-32/c 167 Carbonates Calcite
R-32/c 167 Carbonates CalciteMg
F4/m-32/m 225 Oxide CaO
P2/n21/n2/a 52 Halogenides Carnalli
P42/m21/n2/m 136 Oxides Cassiterite
P21/n21/m21/a 62 Sulfate Celestin
P21/n21/m21/a 62 Elements Cementit
F4/m-32/m 225 Oxides Cerianit
P21/n21/m21/a 62 Carbonate Aragonite Cerussit
P21/n21/m21/a 62 Oxide Cf
P21/n21/m21/a 62 Silicate Cfs
R-32/m 166 Silicate Chabazit
P-1 2 Sulfate Chalcant
P121/c1 14 Sulfide Chalcoci
I-42d 122 Sulfide Chalcopy
P4/m21/n2/c 128 Halogenides Chiolite
C12/m1 12 Silicate Chlorite Chlorite
C12/c1 15 Silicate Chloritoid
F41/d-32/m 227:2 Oxide Chromite
C12/m1 12 Silicate Clinopt
P121/m1 11 Silicate Clinozoi
F41/d-32/m 227:1 Oxide Co3o4
F4/m-32/m 225 Oxide Coo
P-1 2 Sulfate Copiapit
C2/c2/c2/m 66 Silicate Cordieri
R-32/c 167 Oxides Corundum
P21/n21/m21/a 62 Halogenides Cotunnit

DOC-M88-EXX070 V2 – 09.2006 11
Phase Listing TOPAS Tutorial Structure Dabase

Phase Name Formula

Chromium Cr
Chromium Nitride Cr2N
Crandallite CaAl3(PO4)(PO3OH)(OH)6
Cristobalite high SiO2
Cristobalite low SiO2
Chromium Nitride CrN
Cryolite Na3AlF6
Cryptohalite (NH4)2SiF6
Cuprite Cu2O
Copper Sulfate H2O CuSO4(H2O)
Diaspore AlOOH
Dickite (Bailey) Al2Si2O5(OH)4
Diopside Iron Ca(Mg0.75Fe0.25)Si2O6
Hedenbergite Mg Ca(Mg0.25Fe0.75)Si2O6
Diopside CaMgSi2O6
Dolomite CaMg(CO3)2
Dravite NaMg3Al6((OH)4(BO3)3Si6O18)
Enargite Cu3AsS4
Enstatite MgSiO3
Epidote Ca2(Al,Fe)3(Si2O7)(SiO4)(OH)2
Epsomite MgSO4(H2O)7
Eskolaite Cr2O3
Ettringite Ca6(Al(OH)6)2(SO4)3(H2O)26
Fayalite magnesian Fe1.84Mg0.16SiO4
Ferrochromite (Fe,Mg)Cr2O4
Ferberite FeWO4
Ferricopiapite Fe0.69Fe4(SO4)6(OH)2(H2O)20
Ferrite magnesian Mg1.55Fe1.6O4
Iron Disilicide tetr FeSi2
Iron Silicide cubic FeSi
Fluorite CaF2
Forsterite iron Mg1.8Fe0.2SiO4
Galena PbS
Garronite Na0.8Ca2.82Al6Si10O32(H2O)12.08

12 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Space Group SG number Group SubGroup File Name (*.str)

I4/m-32/m 229 Elements Cr
P-312/m 162 Elements Cr2N
R-32/m 166 Phosphate Crandall
F41/d-32/m 227:2 Oxides Crishigh
P41212 92 Oxides Cristoba
F4/m-32/m 225 Elements Crn
P121/c1 14 Halogenides Cryolite
F4/m-32/m 225 Halides Cryptoha
P42/n-32/m 224:2 Oxide Cuprite
P-1 2 Sulfate Cuso4h2o
P21/n21/m21/a 62 Hydroxide Diaspore
C1c1 9 Silicate Kaolinite Dickite
C12/c1 15 Silicate Pyroxene Diopfe25
C12/c1 15 Silicate Pyroxene Diopfe75
C12/c1 15 Silicates Pyroxene Diopside
R-3 148 Carbonate Calcite Dolomite
R3m 160 Silicate Tourmaline Dravite
Pmn21 31 Sulfide Enargite
P21/b21/c21/a 61 Silicate Pyroxene Enstatite
P121/m1 11 Silicate Epidote
P212121 19 Sulfate Epsomite
R-32/c 167 Oxide Eskolait
P31c 159 Sulfate Ettringi
P21/n21/m21/a 62 Silicate Fayalite
F41/d-32/m 227:2 Oxide Fechromi
P12/c1 13 Sulfate Ferberite
P-1 2 Sulfate Ferricop
F41/d-32/m 227 Oxide Ferritemg
P4/m2/m2/m 123 Elements Fesi2tet
P213 198 Elements Fesikub
F4/m-32/m 225 Halides Fluorite
P21/n21/m21/a 62 Silicate Forsterite
F4/m-32/m 225 Sulphides Galena
I-4m2 119 Silicate Garronit

DOC-M88-EXX070 V2 – 09.2006 13
Phase Listing TOPAS Tutorial Structure Dabase

Phase Name Formula

Gaylussite Na2Ca(CO3)2(H2O)5
Gehlenite (C2AS) Ca2Al2SiO7
Gibbsite Al(OH)3
Glauberite Na2Ca(SO4)2
Goethite FeOOH
Gold Au
Gorceixite BaAl3(PO4)(PO3OH)(OH)6
Greigite Fe3S4
Grossularia Ca3Al2Si3O12
Groutite MnOOH
Gypsum CaSO4(H2O)2
Halite NaCl
Hydroxylapatite Ca5(PO4)3(OH)
Hausmannite Mn3O4
Hematite Fe2O3
Hercynite FeAl2O4
Heulandite (Ca,Na)Al2Si7O18(H2O)6
Hexahydrite MgSO4(H2O)6
Hornblende Mg Fe (Na0.87K0.39Ca1.63)(Mg2.85Fe1.38Ti0.49Al0.39) (Al2.03Si5.97)O24
Hornblende (Na0.46Ca1.7)(Mg3.44Fe1.72)(Al1.08Si6.92)O23(OH)
Huebnerite MnWO4
Huntite CaMg3(CO3)4
Hydrocerussite Pb2OCO3(H2O)2
Hydromagnesite Mg5(CO3)4(OH)2(H2O)4
Hydrotalcite Mg6Al2CO3(OH)16(H2O)4
Hydrozincite Zn5(OH)6(CO3)2
Hypersthene Mg0.4Fe0.6SiO3
Ilmenite FeTiO3
Iron alpha Fe
Iron gamma Austenite FeC
Jadeite NaAlSi2O6
Jarosite KFe3(SO4)2(OH)6
K2Cr2O7 K2Cr2O7
Kaolinite (Bish) Al2Si2O5(OH)4

14 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Space Group SG number Group SubGroup File Name (*.str)

C12/c1 15 Carbonates Gaylussite
P-421m 113 Silicate Gehlenite
P121/n1 14 Hydroxide Gibbsite
C12/c1 15 Sulfate Glauberite
P21/n21/m21/a 62 Hydroxide Goethite
F4/m-32/m 225 Elements Gold
R3m 160 Phosphate Gorceixite
F41/d-32/m 227:2 Sulfide Greigite
I41/a-32/d 230 Silicate Grossula
P21/n21/m21/a 62 Hydroxide Groutite
I12/a1 15 Sulfate Gypsum
F4/m-32/m 225 Halogenides Halite
P63/m 176 Phosphate Hap
I41/a2/m2/d 141:2 Oxide Hausmannite
R-32/c 167 Oxides Hematite
F41/d-32/m 227:2 Oxide Hercynite
C12/m1 12 Silicate Heulandite
C12/c1 15 Sulfate Hexahydrite
C12/m1 12 Silicate Amphibole Hornbl1
C12/m1 12 Silicate Amphibole Hornblrr
P12/c1 13 Sulfate Huebnerite
R32 155 Carbonate Huntite
R3m 160 Carbonate Hydrocerussite
C2/m2/c21/a 64 Carbonate Hydromag
R-32/m 166 Carbonate Hydrotalcite
C12/m1 12 Carbonate Hydrozincite
P21/b21/c21/a 61 Silicate Hypersthen
R-3 148 Oxide Ilmenite
I4/m-32/m 229 Elements Iron_alp
F4/m-32/m 225 Elements Iron_gamma_Au
C12/c1 15 Silicate Pyroxene Jadeite
R-32/m 166 Sulfate Jarosite
P-1 2 Sulfate K2cr2o7
C1 1 Silicate Kaolinite Kaolinite

DOC-M88-EXX070 V2 – 09.2006 15
Phase Listing TOPAS Tutorial Structure Dabase

Phase Name Formula

Kieserite MgSO4(H2O)
Kogarkoite Na3(SO4)F
Kutnahorite Ca1.11Mn0.89(CO3)2
Kyanite Al2SiO5
La0.85Al11.5O18.5 La0.85Al11.5O18.5
LaAlO3 LaAlO3
LaB6 LaB6
LaBO3 LaBO3
LaNbO4 LaNbO4
Langanite La3Ga5.5Nb0.5O14
Laumontite Ca4Al8Si16O48(H2O)14
Laurionite PbOHCl
Lead Pb
Lepidocrocite FeOOH
Lepidolite 1M KLi1.56Al1.3(F2Si3.49Al0.51O10)
Lepidolite 2M1 KLi0.92Al0.55Li0.35(F2Si4O10)
Leucite tetra KAlSi2O6
LiF LiF
Linnaeite Co3S4
Lithiophorite MnAl0.65Li0.35O2(OH)2
Lizardite 1T Mg3((OH)4Si2O5)
Maghemite Fe2O3
Magnesite MgCO3
Magnetite Fe3O4
Malachite Cu2(CO3)(OH)2
Marcasite FeS2
Mayenite C12A7 Ca12Al14O33
Merwinite C3MS2 Ca3MgSi2O8
Magnesiochromite MgCr2O4
Microcline interm. 1 KAlSi3O8
Microcline interm. 2 KAlSi3O8
Microcline maximum KAlSi3O8
Mimetite Pb5(AsO4)3Cl
Monalbite NaAlSi3O8

16 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Space Group SG number Group SubGroup File Name (*.str)

C12/c1 15 Sulfate Kieserite
P121/m1 11 Sulfate Kogarkoi
R-3 148 Carbonate Calcite Kutnahor
P-1 2 Silicate Kyanite
P63/m2/m2/c 194 Oxide Laal11o18
R-32/c 167 Oxide Laalo3
P4/m-32/m 221 Elements Lab6
P121/m1 11 Oxide Labo3
C12/c1 15 Oxide Lanbo4
P321 150 Oxide Langanit
C12/m1 12 Silicate Laumontite
P21/n21/m21/a 62 Halogenides Laurioni
F4/m-32/m 225 Elements Lead
C2/m2/c21/m 63 Hydroxide Lepidocrocite
C12/m1 12 Silicate Mica Lepidolite1m
C12/c1 15 Silicate Mica Lepidolite2m1
I41/a 88:2 Silicate Leucite
F4/m-32/m 225 Halogenides Lif
F41/d-32/m 227:2 Sulfide Linnaeite
R-32/m 166 Oxides Lithiophorite
P31m 157 Silicate Lizardite1t
P4332 212 Oxides Maghemite
R-32/c 167 Carbonates Magnesite
F41/d-32/m 227:2 Oxide Magnetite
P121/a1 14 Carbonate Malachite
P21/n21/n2/m 58 Sulfide Marcasite
I-43d 220 Oxide Mayenite
P121/a1 14 Silicate Merwinite
F41/d-32/m 227:2 Oxide Mgchromi
C-1 2 Silicate Feldspars MicroInt1
C-1 2 Silicate Feldspars MicroInt2
C-1 2 Silicate Feldspars MicroMax
P63/m 176 Phosphate Mimetite
C12/m1 12 Silicate Feldspar Monalbit

DOC-M88-EXX070 V2 – 09.2006 17
Phase Listing TOPAS Tutorial Structure Dabase

Phase Name Formula

Monazite CePO4
Monohydrocalcite CaCO3(H2O)
Monticellite CaMgSiO4
Mordenite Na7.79(Al7.87Si40.13O96)(H2O)10.16
Mullite 2:1 Al6Si2O13
Mullite 3:2 Al6Si2O13
Muscovite 2M1 KAl2((OH)2AlSi3O10)
Muscovite 1M K0.7Al2((OH)2AlSi3O10)
Muscovite 1M (Zwjagin) K0.7Al2((OH)2AlSi3O10)
Muscovite 2M1 Na K0.7Na0.37Al2((OH)2AlSi3O10)
Diaoyudaoite NaAl11O17 beta
Nacrite Al2Si2O5(OH)4
Natrite Na2CO3
Natrolite Na2Al2Si3O10(H2O)2
Nepheline K1.28Na5.36Ca0.28Al7.92Si8.08O32
Niter KNO3
Nitratine NaNO3
Nordstrandite Al(OH)3
Orthoclase KAlSi3O8
Otavite CdCO3
Paragonite 1M NaAl2((OH)2AlSi3O10)
Paragonite 2M NaAl2((OH)2AlSi3O10)
Pb3O4 Minium Pb3O4
Matlockite PbClF
Lithargite PbO alpha
Massicotite PbO beta
Plattnerite PbO2 beta
PbS2O3 PbS2O3
PbTiO3 PbTiO3 tet
PbZr0.75Ti0.25O3 PbZr0.75Ti0.25O3 trigonal
PbZr0.90Ti0.1O3 PbZr0.90Ti0.1O3
Pentahydrite MgSO4(H2O)5
Periclase MgO
Perowskite CaTiO3

18 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Space Group SG number Group SubGroup File Name (*.str)

P121/c1 14 Phosphate Monazite
P31 144 Carbonates Monohydrocalcite
P21/n21/m21/a 62 Silicate Monticellite
C2/m2/c21/m 63 Silicate Mordenite
P21/b21/a2/m 55 Silicate Mullite21
P21/b21/a2/m 55 Silicate Mullite32
C12/c1 15 Silicate Mica Musc2m1
C12/m1 12 Silicate Mica Muscovite1m
C12/m1 12 Silicate Mica Muscovite_Mzw
C12/c1 15 Silicate Mica MuscoviteNa037
P63/m2/m2/c 194 Oxides Naal11o1
C1c1 9 Silicate Kaolinite Nacrite
C12/m1 12 Carbonate Natrite
Fdd2 43 Silicate Natrolite
P63 173 Silicate Nepheline
P21/n21/m21/a 62 Nitrate Niter
R-32/c 167 Nitrate Nitratine
P-1 2 Hydroxide Nordstrandite
C12/m1 12 Silicate Feldspars Orthoclase
R-32/c 167 Carbonates Otavite
C12/m1 12 Silicate Mica Parago1m
C12/c1 15 Silicate Mica Parago2m
P42/m21/b2/c 135 Oxide Pb3o4_Minium
P4/n21/m2/m 129 Halogenides Pbclf
P4/n21/m2/m 129 Oxide Pbo_alpha
P2/b21/c21/m 57 Oxide Pbo_beta
P42/m21/n2/m 136 Oxide Pbo2_beta
P21/b21/c21/a 61 Sulfate Pbs2o3
P4mm 99 Oxide Pbtio3
R3c 161r Oxide Pbzr75ti
R3c 161 Oxide Pbzr90ti
P-1 2 Sulfate Pentahyd
F4/m-32/m 225 Oxides Periclase
P21/n21/m21/a 62 Oxide Perowskit

DOC-M88-EXX070 V2 – 09.2006 19
Phase Listing TOPAS Tutorial Structure Dabase

Name Formula
Phengite 1M K0.8Al0.8Mg,Fe0.2((OH)2AlSi3O10)
Phillipsite K2Na0.4Ca1.7Al5.3Si10.6O32(H2O)13.5
Phlogopite 1M KMg3((OH)2AlSi3O10)
Pigeonite (Ca,Fe,Mg)(Fe,Mg)Si2O6
Oligoclase An16 Na0.84Ca0.16Al1.16Si2.84O8
Oligoclase An25 Na0.75Ca0.25Al1.25Si2.75O8
Andesine An50 Na0.5Ca0.5Al1.5Si2.5O8
Andesine An50 Na0.5Ca0.5Al1.5Si2.5O8
Labradorite An65 Na0.35Ca0.65Al1.65Si2.35O8
Bytownite An85 Na0.15Ca0.85Al1.85Si2.15O8
Pleochroite Ca20Al26Mg3Si3O68
Pb0.9La0.1Zr0.65Ti0.35O3 Pb0.9La0.1Zr0.65Ti0.35O3
Portlandite Ca(OH)2
Prehnite Ca2(Al,Fe)AlSi3O10(OH)2
Dolomite disordered CaMg(CO3)2
Pseudorutile Fe2Ti3O9
Pumpellyite Ca8Mg1.4Fe0.6Al10Si12O44(OH)10(H2O)2
Pyrite FeS2
Pyrolusite MnO2
Pyrope Mg3Al2(SiO4)3
Pyrophyllite 1T Al2Si4O10(OH)2
Pyrophyllite 2M Al2Si4O10(OH)2
Pyrrhotite 3T Fe7S8
PbZr0.52Ti0.48O3 PbZr0.52Ti0.48O3
PbZr0.58Ti0.42O3 PbZr0.58Ti0.42O3
Quartz SiO2
Rhodochrosite MnCO3
Rozenite FeSO4(H2O)4
Rutile TiO2
Sanidine Na0.1 Na0.1K0.83AlSi3O8
Sanidine Na0.14 Na0.14K0.86AlSi3O8
Sanidine Na0.07 Na0.07K0.93AlSi3O8
Sanidine Na0.16 Na0.16K0.84AlSi3O8
Sanidine Na0.35 Na0.35K0.65AlSi3O8

20 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Space Group SG number Group SubGroup File Name (*.str)

C12/m1 12 Silicate Mica Phengite_M
P121/m1 11 Silicate Phillips
C12/m1 12 Silicate Mica Phlogopite
P121/c1 14 Silicate Pyroxene Pigeonite
C-1 2 Silicate Feldspars Plag16an
C-1 2 Silicate Feldspars Plag25an
C-1 2 Silicate Feldspars Plag50
C1 1 Silicate Feldspars Plag50c1
C-1 2 Silicate Feldspars Plag65an
P-1 2 Silicate Feldspars Plag85an
Pmmnz 59:2 Oxides Pleochroite
P4/m-32/m 221 Oxide Plztcub
P-32/m1 164 Hydroxide Portlandite
Pma2 28 Silicate Prehnite
R-3 148 Carbonate Calcite Protodol
P6322 182 Oxide Pseudorutile
C12/m1 12 Silicates Pumpell
P21/a-3 205 Sulfide Pyrite
P42/m21/n2/m 136 Oxides Pyrolusite
I41/a-32/d 230 Silicate Pyrope
C-1 2 Silicate Pyrophyllite1T
C12/c1 15 Silicate Pyrophyllite2M
P3121 152 Sulfide Pyrrhotite_3T
P4mm 99 Oxide Pzttet
R3m 160 Oxide Pzttrig
P3221 154 Oxides Quartz
R-32/c 167 Carbonates Rhodochr
P121/c1 14 Sulfate Rozenite
P42/m21/n2/m 136 Oxide Rutile
C12/m1 12 Silicate Feldspars Sanid08
C12/m1 12 Silicate Feldspars Sanid086
C12/m1 12 Silicate Feldspars Sanina07
C12/m1 12 Silicate Feldspars Sanina16
C12/m1 12 Silicate Feldspars Sanina35

DOC-M88-EXX070 V2 – 09.2006 21
Phase Listing TOPAS Tutorial Structure Dabase

Phase Name Formula

Sanidine Na0.56 Na0.56K0.41Ca0.03AlSi3O8
Sanidine Na0.75 Na0.75K0.25AlSi3O8
Sanidine Na0.85 Na0.85K0.15AlSi3O8
Schairerite Na21(SO4)7F6Cl
Scheelite CaWO4
Schorl NaFe3Al6((OH)4(BO3)3Si6O18)
Scorodite FeAsO4(H2O)2
Si2N2O Si2N2O
Si3N4 alpha Si3N4
Si3N4 beta Si3N4
SiC 15R SiC
SiC 2H SiC
SiC 3C SiC
SiC 4H SiC
SiC 6H SiC
Siderite FeCO3
Silica (LeBail) SiO2
Silicon Si
Sillimanite Al2SiO5
Smithsonite ZnCO3
Natron (Soda) Na2CO3(H2O)10
Sodalite Na8Al6Si6O24Cl12
Sodium alum NaAl(SO4)(H2O)12
Sphalerite iron ZnS
Sphalerite ZnS
Spinel MgAl2O4
Spodumene alpha LiAlSi2O6
Stannite Cu2FeSnS4
Stilbite NaCa2Al5Si13O36(H2O)14
Sulfur alpha S
Sylvite KCl
Syngenite K2Ca(SO4)2(H2O)
Szomolnokite FeSO4(H2O)
Talc Mg3((OH)2Si4O10)

22 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Space Group SG number Group SubGroup File Name (*.str)

C12/m1 12 Silicate Feldspars Sanina56
C12/m1 12 Silicate Feldspars Sanina75
C12/m1 12 Silicate Feldspars Sanina85
P31m 157 Halogenides Schairerite
I41/a 88:2 Sulfate Scheelite
R3m 160 Silicate Tourmaline Schorl
P21/b21/c21/a 61 Phosphate Scorodite
Cmc21 36 Elements Si2n2o
P31c 159 Elements Si3n4a
P63 173 Elements Si3n4b
R3m 160 Elements Sic15r
P63mc 186 Elements Sic2h
F-43m 216 Elements Sic3c
P63mc 186 Elements Sic4h
P63mc 186 Elements Sic6h
R-32/c 167 Carbonates Siderite
P212121 19 Oxides silica
F41/d-32/m 227:2 Elements Silicon
P21/n21/m21/a 62 Silicate Sillimanite
R-32/c 167 Carbonates Smithsonite
C1c1 9 Carbonate Soda
P-43n 218 Silicate Sodalite
P21/a-3 205 Sulfate Sodialum
F-43m 216 Sulphides SphalerFe
F-43m 216 Sulphides Sphalerite
F41/d-32/m 227:2 Oxide Spinel
C12/c1 15 Silicate Spodumene
I-42m 121 Sulfide Stannite
C12/m1 12 Silicate Stilbite
F2/d2/d2/d 70:2 Elements Sulfur_alpha
F4/m-32/m 225 Halogenides Sylvite
P121/m1 11 Sulfate Syngenite
C12/c1 15 Sulfate Szomolno
C-1 2 Silicate Mica Talc

DOC-M88-EXX070 V2 – 09.2006 23
Phase Listing TOPAS Tutorial Structure Dabase

Phase Name Formula

TCP alpha Ca3(PO4)2
TCP beta Ca3(PO4)2
Tenorite CuO
Tetranatrolite Na2Al2Si3O10(H2O)2
Thenardite Na2SO4
Thermonatrite Na2CO3(H2O)
Ti4O7 Ti4O7
Titanite CaTiO(SiO4)
Titanomagnetite (Fe,Ti)3O4
Tobermorite Ca5(OH)2Si6O16(H2O)4
Todorokite Mn6O12(H2O)3.16
Topaz Al2SiO4(F,OH)2
Tridymite low SiO2
Tridymite ortho SiO2
Troilite FeS
Trona Na3H(CO3)2(H2O)2
Hilgenstockite TTCP Ca4(PO4)2O
Vaterite CaCO3
Villiaumite NaF
Vivianite Fe3(PO4)2(H2O)8
Tungsten Carbide WC
Weddellite Ca2C2O4(H2O)2
Whewellite Ca2C2O4(H2O)
Witherite BaCO3
Wollastonite 1T CaSiO3
Wollastonite 2M CaSiO3
Wuestite FeO
Wurtzite ZnS
Xenotime YPO4
Y2O3 Y2O3
Zeolite NaHY10 Na8.48H10.6Al17.6Si174.4O384
Zincite ZnO
Zinnwaldite 1M (K0.9Na0.05)(Al1.05Fe0.16Ti0.01Fe0.77Mn0.05Mg0.01Li0.67)(Si3.09Al0.91)O10(OH)0.79F1.2
1

24 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Zircon ZrSiO4

Space Group SG number Group SubGroup File Name (*.str)

P121/c1 14 Phosphate Tcpalpha
R3c 161 Phosphate Tcpbeta
C12/c1 15 Oxide Tenorite
I-42d 122 Silicate Tetranatro
F2/d2/d2/d 70:2 Sulfate Thenardite
Pca21 29 Carbonate Thermona
I-1 2 Oxides Ti4o7
P121/c1 14 Silicate Titanite
F41/d-32/m 227:2 Oxide Titanoma
Imm2 44 Silicates Tobermorite11A
P12/m1 10 Oxides Todorokite
P21/n21/m21/a 62 Silicate Topaz
C1c1 9 Oxides Tridylow
Ama2 40 Oxides Tridyorth
P-62c 190 Sulfide Troilite
C12/c1 15 Carbonate Trona
P1211 4 Phosphate Ttcp
P63/m2/m2/c 194 Carbonates Vaterite
F4/m-32/m 225 Halogenides Villiaumite
C12/m1 12 Phosphate Vivianite
P-6m2 187 Elements Wc
I4/m 87 Organics Weddellite
P121/c1 14 Organics Whewellite
P21/n21/m21/a 62 Carbonate Aragonite Witherite
P-1 2 Silicate Wollastonite1t
P121/c1 14 Silicate Wollastonite2m
F4/m-32/m 225 Oxides Wuestite
P63mc 186 Sulfides Wurtzite
I41/a2/m2/d 141:2 Phosphate Xenotime
I21/a-3 206 Oxides Y2o3
F41/d-32/m 227:2 Silicate Zenahy10
P63mc 186 Oxides Zincite
C121 5 Silicate Mica Zinnwaldite_1M

DOC-M88-EXX070 V2 – 09.2006 25
Phase Listing TOPAS Tutorial Structure Dabase

I41/a2/m2/d 141:2 Silicate Zircon

Phase Name Formula

Zn5(OH)8Cl2(H2O) Zn5(OH)8Cl2(H2O)
Zoisite Ca2Al3Si3O12(OH)
ZrO2 cubic Ca Zr0.87Ca0.13O1.86
ZrO2 cubic ZrO2
ZrO2 monoclinic ZrO2
ZrO2 tetr ZrO2
ZrO2 Y cubic Zr0.8Y0.2O1.9

26 DOC-M88-EXX070 V2 – 09.2006
TOPAS Tutorial Structure Dabase Phase Listing

Space Group SG number Group SubGroup File Name (*.str)

R-32/m 166 Halides Zn5oh8cl
P21/n21/m21/a 62 Silicate Zoisite
F4/m-32/m 225 Oxides Zro2cacub
F4/m-32/m 225 Oxides Zro2cub
P121/c1 14 Oxides Zro2mkl
P42/n21/m2/c 137:2 Oxides Zro2tet
F4/m-32/m 225 Oxides Zro2ycub

DOC-M88-EXX070 V2 – 09.2006 27
What's New TOPAS Tutorial Structure Dabase

3 What´s New
The current release updates the Crystallite Size and Strain analysis in all database
entries. The number of entries in the TOPAS Structure Database keeps like in the
previous version. This release also contains corrections.

3.1 Syntax Modification

The Crystallite Size and Strain analysis was modified according to TOPAS Version
2.1 and Version 3 for all database entries. The syntax of the Crystallite size calcula-
tion was updated and the syntax of the Strain calculation was removed by out com-
menting, if existing.

Example:

Syntax in previous version:

….
CS(cs_zircon, 1000 min 32)
Strain(!st_zircon, 0.0001 min 0 max 0.100)
….

Syntax in actual release:

….
CS_L(cs_zircon, 1000 min 32)
‘Strain(!st_zircon, 0.0001 min 0 max 0.100)
….

3.2 Bugfix

The following phases have been corrected:

Phase name Description of modification

Ettringite Atom sites corrected
Musc2m1 Limits for occupancy factors added
Sanidine Na 0,35 Syntax error in Strain calculation fixed
Sillimanite Syntax error in PO correction fixed

28 DOC-M88-EXX070 V2 – 09.2006