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

Monoclinic phase structure (I2/m; non-standard, C2/m, Nº12) from BENSC2008 E9 neutron data at 430K

12 I 1 2/M 1
5.70211   5.68611   8.02931  90.000000  89.956  90.000000
5
Sb     1    -      0.00000  0.00000  0.50000 
Sc     1    -      0.00000  0.00000  0.00000 
Sr     1    -      0.49931  0.00000  0.24940 
O      1    -     -0.04858  0.00000  0.25599  
O      2    -      0.25649  0.25551  0.02363  


Transformed to the standard setting via SETSTRU

12
9.8516 5.6861 5.7021 90.00 125.41 90.00
5
Sb    1   2d    -0.5 0 -0.5             
Sc    1   2a    0 0 0                   
Sr    1   4i    -0.2494 0 0.24991       
O     1   4i    -0.25599 0 -0.30457     
O     2   8j    -0.02363 0.25551 0.23286                                                                                            
                                                                                                
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&

Transformation matrix:

-0.5    0.5    0.5       0
 0.5    0.5   -0.5       0
-1      0      0         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
12
9.8516 5.6861 5.7021 90.00 125.41 90.00
5
Sb	1	2d	-0.500000	0.000000	-0.500000
Sc	1	2a	0.000000	0.000000	0.000000
Sr	1	4i	-0.249400	0.000000	0.249910
O	1	4i	-0.255990	0.000000	-0.304570
O	2	8j	-0.023630	0.255510	0.232860
Transformation matrix
[  -1/2   1/2   1/2 ] [      0]
[   1/2   1/2  -1/2 ] [      0]
[    -1     0     0 ] [      0]
Transformed high symmetry structure in the subgroup basis
Reference Structure
012
9.905100 5.718712 5.718712 90.000000 125.264389 90.000000 
5
Sc	1	2a	0.000000	0.000000	0.000000
Sb	1	2d	0.500000	0.000000	0.500000
Sr	1	4i	0.750000	0.500000	0.750000
O	11	8j	0.000000	0.254100	0.254100
O	11_2	4i	0.745900	0.000000	0.745900
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)	   
2d	(0,1/2,1/2)	Sb1	(0.500000,0.000000,0.500000)	Sb1	(0.500000,0.000000,0.500000)	   
4i	(x,0,z)	Sr1	(0.750000,0.500000,0.750000)	Sr1	(0.749400,0.500000,0.750090)	   
8j	(x,y,z)	O11	(0.000000,0.254100,0.254100)	O2	(0.976370,0.255510,0.232860)	   
4i	(x,0,z)	O11_2	(0.745900,0.000000,0.745900)	O1	(0.744010,0.000000,0.695430)	 

  
WP		Atom	Atomic Displacements				   
 		 	ux	uy	uz	|u|	   
2a	(0,0,0)	Sc1 	0.0000 	0.0000 	0.0000 	0.0000	   
2d	(0,1/2,1/2)	Sb1 	0.0000 	0.0000 	0.0000 	0.0000	   
4i	(x,0,z)	Sr1 	-0.0006 	0.0000 	0.0001 	0.0063	   
8j	(x,y,z)	O11 	-0.0236 	0.0014 	-0.0212 	0.1918	   
4i	(x,0,z)	O11_2 	-0.0019 	0.0000 	-0.0505 	0.2782	 

NOTE: ux, uy and uz are given in relative units. |u| is the absolute distance given in 
Maximum atomic displacement in the distortion, ?: 0.2782 
Total distortion amplitude: 0.5496 

Symmetry Modes Summary
 
Atoms	WP	Modes	   
O11	24e	GM1+(1) GM3+(1) GM4+(1) GM5+(2)	   
Sr1	8c	GM5+(2)	 
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	0.0376	   
(0,0,0)	GM3+	(a,0)	I4/mmm (139)	1	0.0001	   
(0,0,0)	GM4+	(a,a,0)	C2/m (12)	1	0.5481	   
(0,0,0)	GM5+	(-b,a,-a)	C2/m (12)	4	0.0141	 

Global distortion: 0.5495 

