Used data for the modes calculation in the Sr2ScSbO6

Cubic phase structure (Fm-3m) from Carlo X-ray data

225
8.087481 8.087481 8.087481 90.00000 90.00000 90.00000
4
Sc    1   4b    0.00000 0.00000 0.00000                 
Sb    1   4a    0.50000 0.50000 0.50000                 
Sr    1   8c    0.25000 0.25000 0.25000                 
O     11  24e   0.25410 0.00000 0.00000  
                
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&

Tetragonal phase structure (I4/m) from ILL2008 D2b neutron data at 600K

87
5.69291   5.69291   8.0641  90.000000  90.000000  90.000000
5
Sb 1    -      0.00000  0.00000  0.50000  
Sc 1    -      0.00000  0.00000  0.00000  
Sr 1    -      0.00000  0.50000  0.25000  
O  1    -      0.00000  0.00000  0.25623  
O  2    -      0.28709  0.22501  0.00000      
                                                                                                
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&

Transfomration matrix:

 0.5    0.5    0       0
-0.5    0.5    0       0
 0      0      1       0




                
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&

AMPLIMODES results

Symmetry mode analysis

Symmetry mode analysis
High symmetry structure
225
8.087481 8.087481 8.087481 90.00000 90.00000 90.00000
4
Sc	1	4a	0.000000	0.000000	0.000000
Sb	1	4b	0.500000	0.500000	0.500000
Sr	1	8c	0.250000	0.250000	0.250000
O	11	24e	0.254100	0.000000	0.000000
Low symmetry structure
87
5.69291 5.69291 8.0641 90.000000 90.000000 90.000000
5
Sb	1	2b	0.000000	0.000000	0.500000
Sc	1	2a	0.000000	0.000000	0.000000
Sr	1	4d	0.000000	0.500000	0.250000
O	1	4e	0.000000	0.000000	0.256230
O	2	8h	0.287090	0.225010	0.000000
Transformation matrix
[   1/2   1/2     0 ] [      0]
[  -1/2   1/2     0 ] [      0]
[     0     0     1 ] [      0]Transformed high symmetry structure in the subgroup basis
Reference Structure

087
5.718712 5.718712 8.087481 90.000000 90.000000 90.000000 
5
Sc	1	2a	0.000000	0.000000	0.000000
Sb	1	2b	0.000000	0.000000	0.500000
Sr	1	4d	0.000000	0.500000	0.250000
O	11	8h	0.254100	0.254100	0.000000
O	11_2	4e	0.000000	0.000000	0.254100
Atom pairings and distances
Atom Mappings 
WP Atom Reference Struc. Atom Low Sym Struc. 
2a (0,0,0) Sc1 (0.000000,0.000000,0.000000) Sc1 (0.000000,0.000000,0.000000) 
2b (0,0,1/2) Sb1 (0.000000,0.000000,0.500000) Sb1 (0.000000,0.000000,0.500000) 
4d (0,1/2,1/4) Sr1 (0.000000,0.500000,0.250000) Sr1 (0.000000,0.500000,0.250000) 
8h (x,y,0) O11 (0.254100,0.254100,0.000000) O2 (0.287090,0.225010,0.000000) 
4e (0,0,z) O11_2 (0.000000,0.000000,0.254100) O1 (0.000000,0.000000,0.256230) 


WP Atom Atomic Displacements 
ux uy uz |u| 
2a (0,0,0) Sc1 0.0000  0.0000  0.0000  0.0000 
2b (0,0,1/2) Sb1 0.0000  0.0000  0.0000  0.0000 
4d (0,1/2,1/4) Sr1 0.0000  0.0000  0.0000  0.0000 
8h (x,y,0) O11 0.0330  -0.0291  0.0000  0.2515 
4e (0,0,z) O11_2 0.0000  0.0000  0.0021  0.0172 

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in 
Maximum atomic displacement in the distortion, ?: 0.2515 
Total distortion amplitude: 0.5036 

Symmetry Modes Summary
Atoms WP Modes 
O11 24e GM1+(1) GM3+(1) GM4+(1) 
Note: The primary mode is written in bold letters


Summary of Amplitudes
K-vector Irrep Direction Isotropy
Subgroup Dimension Amplitude () 
(0,0,0) GM1+ (a) Fm-3m (225) 1 0.0398 
(0,0,0) GM3+ (a,0) I4/mmm (139) 1 0.0017 
(0,0,0) GM4+ (0,0,a) I4/m (87) 1 0.5021 

Global distortion: 0.5036 

