''
Formula:

C19 H44 B20 P2 Pt Si2

Crystal density:

1.41 g/cc

Color:

pale yellow

Database ID:

291

COD ID:

4060221

Publication details:

Synthesis, Structure, and DFT Calculation of (Phosphino-o-carboranyl)silyl Group 10 Metal Complexes: Formation of Stable trans-Bis(P,Si-chelate)metal Complexes

Publisher:

Organometallics, 2004, vol: 23, page: 203

Version History:

No changes

Crystallographic Information

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a 8.6548(3)
b 11.0158(8)
c 11.0685(7)
α 104.516(5)
β 106.106(4)
γ 98.033(4)
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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.
Indirect band gap DFT GGA* (eV) 0.0291
Magnetization density (μB/Å3) 0.0016
Effective light hole mass (me)  27.4014
Effective heavy hole mass (me)  27.4014
Effective electron mass (me)  69.66
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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