Int Tables

Equivalent Positions in 3-D
Figure (a) shows equivalent points generated by a 4-

fold rotation axis.
Start at x,y,z; a counterclockwise rotation of 90
o

generates a point with coordinates y,x,z; then
x,y,z; and finally to y,x,z.
Because the points are related via a symmetry
operation, they are equivalent.

_
_ _ _
Figure (a) shows equivalent points generated by a 4-
fold rotation axis.
Start at x,y,z; a counterclockwise rotation of 90
o

generates a point with coordinates y,x,z; then
x,y,z; and finally to y,x,z.
Because the points are related via a symmetry
operation, they are equivalent.

What if the operator is a 42 screw axis ( rotation &
translation by c)? Figure (b).
The equivalent positions will be: x,y,z; y,x,z+;
x,y,z; y,x,z+
_
_ _ _
_
_ _ _
For the Space Group P42/m, in addition to the 42 screw axis there is a mirror
plane perpendicular to that axis. So, for each of the four equivalent positions,
there is an additional reflected point at z.

So, if we know that there is an atom at x = 0.1, y = 0.2, & z = 0.3, there are
seven additional (equivalent) atoms at:
0.1 0.2 0.3 0.1 0.2 0.7
0.8 0.1 0.8 0.8 0.1 0.2
0.9 0.8 0.3 0.9 0.8 0.7
0.2 0.9 0.8 0.2 0.9 0.2
note: 0.3 reflected
yields -0.3, which
is the same as 0.7.
Special Positions
Look at a particular point in P42/m, x,y,0, which lies on the mirror plane.
The eight equivalent points (using the general formula) would be:

obviously the four points on the right are identical to the four on the left.
so, there are only four distinct points.

Whenever the number of general equivalent points is reduced, usually
because the point lies on a symmetry element, it is called a Special Position.
x y 0 x y 0
y x y x
x y 0 x y 0
y x y x
_ _
_ _ _ _
_ _
Table of Equivalent Positions
multiplicity
lowest letter = General Position
a-j = Special Positions
a = position with highest symmetry

symmetry at that position
1 = none
location of
equivalent
positions
Table of Equivalent Positions
multiplicity
lowest letter = General Position
a-j = Special Positions
a = position with highest symmetry

symmetry at that position
1 = none
location of
equivalent
positions
e.g. if atoms are occupying
position 2f, this means that
there are two equivalent
atoms at and ,
and the symmetry at that
position is 4.
_
Using the Table of Equivalent Positions
PdS has a tetragonal crystal structure with a = b = 6.429 & c = 6.608; its
Space Group is P42/m, and there are 8Pd and 8S per unit cell.
the sulfurs occupy
the General Position
there are 3
crystallographically
different sets of Pd
k

2e
2c
4j
2e = edges above corners
2c = edges along base; up a face
4j = four interior positions
Using the Table of Equivalent Positions
PdS has a tetragonal crystal structure with a = b = 6.429 & c = 6.608; its
Space Group is P42/m, and there are 8Pd and 8S per unit cell.
the sulfurs occupy
the General Position
there are 3
crystallographically
different sets of Pd
k

2e
2c
4j
2e = edges above corners
2c = edges along base; up a face
4j = four interior positions
Note that all of the above information can be
completely described by the following:
P42/m PdS
a = b = 6.429 & c = 6.608
8S in 8k 0.19 0.32 0.23

2 Pd(1) in 2e
2Pd(2) in 2c
4Pd(3) in 4j with x = 0.48, y = 0.25
Note: Nothing at lattice points!
International Tables for Crystallography
primitive
inversion
of 230
location of
symmetry elements
in ab plane; may be
other projections---
here ac & bc planes.
o = symbol for
inversion center.
primitive
inversion
of 230
location of
symmetry elements
in ab plane; may be
o = symbol for
inversion center.
location of equivalent
points in the general
position. y
x
guide lines
+ general point within the unit cell.
- means below this unit cell.*
, means the handedness has changed.

*if + = 0.1, 0.1, 0.1, then
- = -0.1, -0.1, -0.1, or 0.9, 0.9, 0.9
within this unit cell.
primitive
inversion
of 230
location of
symmetry elements
in ab plane; may be
o = symbol for
inversion center.
location of equivalent
points in the general
position. y
x
guide lines
+ general point within the unit cell.
- means below this unit cell.*
, means the handedness has changed.

*if + = 0.1, 0.1, 0.1, then
- = -0.1, -0.1, -0.1, or 0.9, 0.9, 0.9
within this unit cell.
location of the motif
General Position
Special Positions
a c

d f
b
g
a
c
b a

e d
Not shown on right.
Why not?
P2221
x: C2
y: C2
z: screw axis
a b c
x
x
y
y
z
z
21 screw axis to page

21 screw axis in page

+ +
_
P2221
x: C2
y: C2
z: screw axis
a b c
2-fold axis in page

2-fold axis to page
x
x
y
y
z
z


_

+
+ +
_
P2221
x: C2
y: C2
z: screw axis
a b c
2-fold axis in page

2-fold axis to page
C2 axis located up
z-axis to y-axis.
x
x
y
y
z
z


_

+
+ +
_
P2221
x: C2
y: C2
z: screw axis
a b c
2-fold axis in page

2-fold axis to page
C2 axis located up
z-axis to y-axis.
x
x
y
y
z
z


_

+
+ +
_
generated by
generated by
)
)
generated by
C2/m
unit cell centered
on C face
mirror plane
in this plane
axial glide plane
in direction of arrow
located above plane
C2/m
unit cell centered
on C face
mirror plane
in this plane
axial glide plane
located above plane
inversion center &
C2 rotation to plane
C2/m
unit cell centered
on C face
mirror plane
in this plane
axial glide plane
located above plane
inversion center &
inversion center
above plane &
21 screw axis to plane
C2/m
unit cell centered
on C face
mirror plane
in this plane
axial glide plane
located above plane
inversion center &
inversion center
above plane &

lattice pts on corners
lattice pt located
above this plane
C2/m
unit cell centered
on C face
mirror plane
in this plane
axial glide plane
located above plane
inversion center &
inversion center
above plane &

lattice pts on corners
lattice pt located
above this plane
two atoms lie on top
of each other in this
projection.

_ ,
_ ,
+
C2/m
unit cell centered
on C face
note multiplicity of 8,
but only four coordinates given.
C2/m
unit cell centered
on C face
note multiplicity of 8,
but only four coordinates given.
add these values to all
coordinates; due to
centered, rather than
primitive unit cell.
Pearsons Crystallographic Data Index
Listing of many known crystals, sorted by Space Group.
TN690.P361 1991
a = triclinic
P = primitive
24 = 24 atoms/unit cell
4 atoms in formula
so, 6 units in cell
unit cell dimensions
Pearsons Crystallographic Data Index
Listing of many known crystals, sorted by Space Group.
TN690.P361 1991
a = triclinic
P = primitive
24 = 24 atoms/unit cell
4 atoms in formula
so, 6 units in cell
unit cell dimensions
most atoms in general
position, 2(i): x,y,z; x, y, z.
_ _ _
although two in
special positions
24

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Equivalent Positions in 3-D

Figure (a) shows equivalent points generated by a 4-

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