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Crystal Symmetry
Symmetry Operations and Space Groups
2 3 4 6
1 x
1
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90o
360
180
270
this is a different definition than Schoenflies system a point above plane is a filled circle:
Triclinic Monoclinic
1
2
1 (C1) 1 (Ci)
2 (C2) m (Cs) 2/m (C2h)
highest symmetry in each crystal system is called:
Laue Group monoclinic convention: symmetry located wrt b axis
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Monoclinic Orthorhombic
4/mmm (D4h)
3 32 3 3m 3m
Tetragonal Hexagonal
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Hexagonal Cubic
6 6 6/m
23 (T) m3 (Th) 43m (Td)
6/mmm
triclinic monoclinic
P1 P2/m C2/m
14 Bravais lattices have Laue symmetry
orthorhombic
rhombohedral tetragonal
hexagonal cubic
translational elements
14 Bravais lattices have Laue symmetry
1. screw axis rotation and translation: nr
all have a center of symmetry
rotation by 360o/n;
center of symmetry very important in crystallography: followed by translation of r/n along that axis (a, b or c)
2-fold screw axis most common: 21
centrosymmetric or noncentrosymmetric 2. glide plane reflection and translation: a, b, c, n or d
reflection across plane;
followed by translation of 1/2 (usually) unit cell parallel to
plane along a, b, c, face diagonal (n), or body diagonal (d)
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c
b
, ½
c
b
, ½ ab plane
a ‛ a ‛
a-glide c
http://www.cut-the-knot.org/Curriculum/Geometry/GlideReflection.shtml
pm pg
wallpaper patterns
p2mm
p2mg cm
p2gg c2mm
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p3 p31m
p4 p4mm
p4gm p3m1
p6 p6mm
p6 p6mm
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25000
highest possible symmetry.
20000 592938 structures
structures observed in all 230 space groups
15000
~83% of all structures: P21/c, P1, P212121, C2/c, P21, Pbca 5000
0
1965 1975 1985 1995 2005
Year
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150000 Pī
monoclinic and orthorhombic:
P21/c (P 2-1 on c)
100000
primitive unit cell (1 lattice point)
2-fold screw axis along b (unique axis)
c glide (translation along c axis) in ac plane (┴ to b)
P212121
50000 C2/c Pbca primitive unit cell (1 lattice point)
P21
Pbca b glide (translation along b axis) in bc plane (┴ to a)
c glide (translation along c axis) in ac plane (┴ to b)
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
a glide (translation along a axis) in ab plane (┴ to c)
Space group number
sometimes a space group that is not on the list of 230 is given space groups used to locate symmetry related atoms in unit cell
in a publication for example, if a benzene ring is located on a mirror:
some space groups can be derived which are identical with locate 3 C and 3 H, H H others at symmetry
another space group choice depends on convention equivalent positions
C C
P21/a identical with P21/c switching a and c label in monoclinic
H C C H
does not change the symmetry
C C
P21/n alternate setting of P21/c c΄ c n
closer to 90o preferred H H
a
asymmetric unit is the smallest part that generates the rest of the
Pnam same as Pnma switch b and c label
unit cell contents by all symmetry operations of space group
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y P21 /a
‘
x – ¼ = –(x + ¼) = –(x – ¼ + ½) = –(x + ½) = x – ½ = x + ½
x ‛ ‛
(by adding 1) ,
y+¼ = y–¼+½ = y+½
rename: x – ¼ as x y – ¼ as y z as z
x + ¼ = (x – ¼) + ½ = x + ½ + ½ = x (by subtracting 1)
1. x – ¼, y – ¼, z x, y, z
2. x – ¼, y + ¼, z x + ½, y + ½, z
3. x + ¼, y + ¼, z x, y, z
4. x + ¼, y – ¼, z x + ½, y + ½, z
x, y, z y
related by a change in sign
x, y, z
z ,
related by a change in sign
x + ½, y + ½, z
x + ½, y + ½, z
’ 2 molecules/cell
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Z
special positions
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http://www.cryst.ehu.es/cryst/get_gen.html
http://it.iucr.org/A/
P21/c: Z = 4 P21/c: Z = 2
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