News

The following compounds are added

Ba2ZrO4-I4/mmm
BaZrO3-Pm3-m
La2Zr2O7-FD3-ms
LaP3O9-C2221
LaP5O14-Pnma
LaPO4-P121/a1
LaPO4-P6222
Sr2Ti6O13-C12/m1
Sr2TiO4-I4/mmm
Sr3Zr2O7-Pmmm
SrO2TiO2-I4/mmm
SrO3-TiO2_2-I4_mmm
SrTiO3-I4_mcm
SrTiO3-Ima2
SrTiO3-Pm-3m
SrZrO3-Bmmb
SrZrO3-Cmcm
SrZrO3-I4_mcm
SrZrO3-P213
SrZrO3-Pbnm
SrZrO3-Pm-3m
NaPF6-Fm3m
CaB2F8-Pcab
BaBeF4-Pmcn
K2SiF6-P63mc
Rb2HfF6-P-3m1
Cs2HfF6-P-3m1
LiBO2-I-42d
Li3AlF6-C2/c
K2LiAlF6-R-3m
SrAlF5-P21/c
CaAlF5-P21/c
KPF6-Pa3
Sr5Al2F16-Ccce
CsBF4-Pmcn
BaAlF5-P212121
KPF6-R-3
Li2BeF4-R-3
KBF4-Pmcn
CsBe2F5-P4132
BaLiAlF6-P21/c
SrB4O7-P21nm
H12C3NF3-Pcmn
BaAlF5-P21/c
SrLiAlF6-P21/c
BaAlF5-P21
BaSiF6-R-3m
LiCaAlF6-P-31c
SrLiAlF6-P-31c
Na2LiAlF6-P21/c
Na3Li3Al2F12-Ia-3d
PF5-P63/mmc
CaAlF5-C2/c
LiPF6-R-3
SrBeF4-P21/c
K2LiAlF6-Fm-3m

Latest news

One can find the following properties/data for the available compounds:

1) Raman and IR active frequencies and intensity.

2) Optical dielectric permittivity and molecular polarizability.

3) Born effective charges (also known as atomic polarizability tensors)

4) Single crystal elastic constants (Cij, etc.)

5) NMR related parameters (Iso, Aniso, Cq, etc.) more ...

mouseovermouseovermouseovermouseover