''
Formula:

C6 H8 Mo O3

Crystal density:

2.05 g/cc

Color:

pale yellow

Database ID:

55

COD ID:

4068538

Publication details:

Kinetic Studies on the Oxidation of \h5-Cyclopentadienyl Methyl Tricarbonyl Molybdenum(II) and the Use of Its Oxidation Products as Olefin Epoxidation Catalysts

Publisher:

Organometallics, 2009, vol: 28, page: 639

Version History:

No changes

Crystallographic Information

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a 6.5225(5)
b 7.9532(5)
c 13.9632(7)
α 90
β 90
γ 90
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Symmetry properties

Hermann-Mauguin symmetry space group P 21 21 21
Hall symmetry space group P 2ac 2ab
Space group IT number 19

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) 2.4121
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  6.175
Effective heavy hole mass (me)  6.175
Effective electron mass (me)  6.85
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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