Table S2 Lattice constants (Å) and atomic positions (fractional coordinates) of 4 phase of SnO(SnTiO3)1 .
I4/mmm
|
|
|
|
|
|
I2mm
|
|
|
|
a = 3.835
|
|
|
a = 4.430, b = 3.592
|
c = 12.338
|
|
|
c = 12.912
|
Sn
|
0.5
|
0.5
|
0.348
|
|
|
Sn
|
0.371
|
0.5
|
0.355
|
Ti
|
0
|
0
|
0.5
|
|
|
Ti
|
-0.052
|
0
|
0.5
|
O
|
0
|
0
|
0.339
|
|
|
O
|
0.552
|
0
|
0.5
|
O
|
0.5
|
0
|
0.5
|
|
|
O
|
0.070
|
0
|
0.356
|
|
|
|
|
|
|
O
|
0.097
|
0.5
|
0.5
|
|
|
|
|
|
|
|
|
|
|
I4mm
|
|
|
|
|
|
Aba2
|
|
|
|
a = 3.770
|
|
|
a = 5.542, b = 4.778
|
c = 13.280
|
|
|
c = 15.326
|
Sn
|
0.5
|
0.5
|
0.371
|
|
|
Sn
|
-0.122
|
0.014
|
0.339
|
O
|
0.5
|
0.5
|
0.148
|
|
|
Ti
|
0.006
|
0.0
|
0.0
|
Sn
|
0
|
0
|
0.180
|
|
|
O
|
-0.204
|
-0.26
|
0.046
|
Ti
|
0
|
0
|
0.512
|
|
|
O
|
0.068
|
-0.82
|
0.111
|
O
|
0
|
0
|
0.332
|
|
|
|
|
|
|
O
|
0.5
|
0
|
0.484
|
|
|
|
|
|
|
Figure.S3 Structures and polarization directions of 4 phase of SnO(SnTiO3)1
Fig. S4 Energy difference of F2mm and Cmac phase with respect to I4/mmm phase as a function of strain.
Share with your friends: |