''
Formula:

C16 H22 Ge2 Mo2 O8

Crystal density:

1.99 g/cc

Color:

yellow

Database ID:

167

COD ID:

4069610

Publication details:

Photochemical Reaction of Mo(CO)6with Et2GeH2: NMR and DFT Studies of Reaction Products; Crystal Structure of a Novel Complex [{Mo(\m-\h2-H−GeEt2)(CO)4}2]

Publisher:

Organometallics, 2009, vol: 28, page: 5857

Version History:

No changes

Crystallographic Information

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a 9.183(2)
b 10.109(2)
c 14.233(2)
α 90.00
β 120.82(2)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/c 1
Hall symmetry space group -P 2ybc
Space group IT number 14

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) 2.5663
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  4.54
Effective heavy hole mass (me)  4.54
Effective electron mass (me)  12.53
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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