''
Formula:

C22 H25 O2 P Se2 Sn

Crystal density:

1.69 g/cc

Color:

colorless

Database ID:

39

COD ID:

4075914

Publication details:

Syntheses, Structures, and VT NMR Studies of Diselenophosphates of Group 14 Organometals. DFT Calculations for Gas-Phase Stability of Dinuclear Ions, [(Ph3M)2{\m-Se, Se-P(OR)2}]+(M = Ge, Sn, and Pb)

Publisher:

Organometallics, 2005, vol: 24, page: 4072

Version History:

No changes

Crystallographic Information

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a 9.4980(18)
b 10.2047(16)
c 13.0089(19)
α 97.550(12)
β 91.667(16)
γ 98.835(13)
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Symmetry properties

Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Space group IT number 2

Band structure and density of states

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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Direct band gap DFT GGA* (eV) 3.3777
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  72.2
Effective heavy hole mass (me)  72.2
Effective electron mass (me)  2.71
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
INCAR.gz POSCAR.gz KPOINTS.gz
Band structure
INCAR.gz POSCAR.gz KPOINTS.gz
Density of states
INCAR.gz POSCAR.gz KPOINTS.gz

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