The basic knowledge of crystallography

1 (Periodicity and lattices of crystal structures)

.
,

YBaCuO BaB2 O4
LiNbO3 NdFeB

.
1895 Roentgen X 1912 Bragg X
,

a
bC ab

a Cu
Cu

a Cu
Cu

3 3 a
bc
T mnp =ma+nb+pc

m,n,p=0, 1,2

abc

abc ..
7-6
CsCl
Cl Cs 1:1
+

CS Cl Cl Cl
a=b=c==90 8 Cl 8
81/8=1 Cl Cs 1
8 CsCl

a=b=c==90
81/8=1 C 1 C C 2
61/2=3 C 4 C 134
8 C 4 1/4

.
1

3 xyz
3 r,s,t( a,b,c
) r:s:t


1/r:1/s:1/t
1/r:1/s:1/t=h:k:lhkl
rst 2231/r:1/s:1/t=1/2:1/2:1/3=3:3:2332
332

100 1/a b
c 110 a b c 111 abc
1:1:1

3 4

{100} 6 {111}

hkl dhkl

2 (Symmetry in crystal)
.

4 1 3

 3 4
3 Cubic

2
6 4 3
HexagonalTetragonalTrigonal
6
ab 120
90ab
3 OrthorhombicMonoclinic
Triclinic

90 90

a=b=c

===90

a=bc,==90,=120

a=bc,===90

a=b=c,==90

abc

3 2

===90

abc==90

abcabc90

.14
1866 Bravias 14

IF
4 3
3 PIF
14
R

hphp
3 hR

tPtI

OPOIOF
OCmPmC aP

.32

12346 32
C n n=1,2,3,4,6 C1 C2 C3 C4 C6
C n v C2v C3v C4vC6v
C n h C1h CsC2h C3h C4h C6h
S n S3 C3h S2iS4 S6
D n D2 D3 D4 D6
D n h D2h D3h D4hD6h
D n d d D2d D3d
27 5 TTd Tu OOh

32 2 Schoenflies
3

abc

ab

2ab

ab

abc

ab

32

Shoenflies

Shoenflies

C1

C3

S2

S6

-3

Cs

C2

C2h

2/m

C2v

mm 2

D2
D2h

2 22
mm m

C3v

3m

D3
D3d

32

C6

C3h
C6h

-3

-3 m

6/m

C4

C6v

6mm

S4
C4h

-4
4/m

6 22

C4v
D2d

4mm
-4 2 m

D6
D3h
D6h

D4
D4h

4 22
4/m m m

m2
6/m m m

23

Th
Td

O
Oh

-4 3 m
4 32
m3m

3
.

1
T
mnp

Tmnpmanbpc

Tmnp a m b
n c p
2
1 2/n n
5 12346 Schoflies
n n 7-1

12346
N1 N2 N7 N8 a n
N2 2/n N1 N5
N3 n N4 N7
N5 N7 ma

N5N7a2acos2/n
cos2/n 1

maa2acos2/n

m12cos2/n

|m1/2|1

m1-2-1012

n 12346

2/n
n Sn

360 720

nm 2/n
m/n 21 180
1/2 n n1 m/n360 m/n
nmm12n14 41 42 43
90 1/4 180 2/4 270 3/4

6
1/n
abc 1/2 abc
ab ac bc 1/2
nabbc
ac 1/4 d
4

21
31

32

41

42

61

62

63

64

m
a

43

65

.
1230

230

14 32 230
C2h2/m
6

C2h1P2/m

C2h2P21/m

C2h3C2/m

C2h4P2/c

C2h5P21/c

C2h6C2/c

2
230
P

i
a b c

abc {x,y,z}

Z 0
1/2,1/2,0
Z<0

1/2,1/2,0

0,0,0

0,0,1/2

0,1/2,0

1/2,0,0

1/2,1/2,0

1/2,0,1/2

0,1/2,1/2
h

1/2,1/2,1/2

C2h P21 /c

4 X (X-ray diffraction of crystal)

14
32 230 1905 Roentgen
X .1912 M. Laue X

1912 30 LaueBraggPauling
NaCl ZnS CsCl CaF2
GoldschmidtPauling

40-50 60

60
X 30

1The Cambridge structural

Database, CSD 2The Protein Data Bcmk PDB
3The Inorganic Crystal Structure Database ICSD()
4NRCC
5JCPDS-ICDD
.X
X 50-250pm X
4

10 Pa X
Cu Mo Fe
Cu 35-40KV X Cu 1S
2S2P 2S2P 1S
X CuK X=1.54 CuK =0.70
FeK =1.9373
X

.
X X

Laue() Bragg

1Laue
(1)

X S0 0

 S1
OQPRh
h
OQacos

PRacos0

a(cos-cos0 )=h

(h=012)

X
7-16b 0 90o h n nn=12
o

3 0 90 h=0
h n n
o

0 90
3 a ,b c, X
0 0 0

a(cos-cos0 )=h
b(cos-cos0 )=k
c(cos-cos 0 )=l

hkl12
lauehkl 3-1

F()0

cos 2 cos 2 cos 2 1

0 0 0 X X
0 0 0

2Bragg

Bragg, h=nk*k=nk*l=nl*
h*k*l*
X n
X S0 S
ab c

SS0
AB,BC,CA . S-S0 ABC hkl

 OP
OP=xa+yb+zc
Laue =xa+yb+zc*(S-S0 )
= hx +ky +lz
=
n
dhkl n X

PQ 720 :

= MQ+NQ = 2dsinn

2dsin=n
Bragg
X

X
.
Laue Bragg

n hkl
X
j fj j

 hkl
fi

hkl I hkl

systematic absences
0

c 21 x=y=0

xyz

, z

l l2n

l l2n1

c 00l l 0

xyzx

 hkl hk2nhl2nkl2n

hkl

hkl
112,300 0 hkl

hkl

h+k+l=

h+k=

h+l=

k+l=

hkl

h+k+l 3

k=
0kl

b/2

l=

(100)

c/2

k+l=

(b+c)/2

(b+c)/4

c/2

214263

c/3

31326264

l 4

c/4

4143

l 6

c/6

6165

k+l 4
l=
[100]
00l

l 3

 hkl hk0h0l
0kl h000k000l

76
1
hkl2n1
hk0 hk2n1h0l hl2n1 0kl
kl2n1h00 h2n10k0 k2n100l
l2n1 3 n 3
21 42 63
2

5 X
.
X
0.11mm

Laue
Laue
X X

Laue

X X
X X hkl

hkl
X
X CCD IP
CCD IP

ahkl hkl

Fourier

X
X X X
X X
.
X
X
(hkl)

(hkl)

7-30

O R X
Bragg d

(a)(b)
X
X
X d

.
1.

hkl
4

X Bragg

hkl 100110111200210211220221222300

1234568910111213 7

1523

0 100

111210221300 Fhkl
100210211221300

P1234568910111213 71523
I2468101214161820
12345678910 71523
F348111216192024

Cu
X

0.1184 : 0.2370 : 0.3555 :

0.4740:
12345678
2468101214
16

a
2.
X
X

X
X
X "dI"

Joint Committee
on Powder Diffraction Standards(JCPDS)PDF

X
5 X 5
K

3.

 Bragg

90 d

(d )

4. X
X N X
N X
1918 Scherrer

hkl

K0.9

0.1

K1

1nm Scherrer
1nm 100
b
BB0 bBB0
25

2544

850C

B0
X

Bragg

X Bragg

y D

5. X
X
X

K s

P(n) n

(f(s))

6.
A B 1 10 AB/AB/ABX
A B AB

A B
ABABAB AB

Bragg

Bragg

i j

112

X Debye

2 2

 a=356.7pm
CC

0001/21/201/201/201/2
1/21/41/41/43/43/41/43/41/43/41/43/43/4
CC 000(1/41/41/4)
a=b=c
356.7pm

CaS NaCl 2.518gcm-3 ,Ca S

40.08 32.06
(a)

110100111200210211220222

(b)

(c)

Cu K

=154.2pm) Bragg

(a)

NaCl hkl

111200220222
(b)

(C) 111

=329.4