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Formula:

C4 H22 B20

Crystal density:

1.11 g/cc

Color:

colorless

Database ID:

375

COD ID:

4072030

Publication details:

A Facile and Practical Synthetic Route to 1,1′-Bis(o-carborane)

Publisher:

Organometallics, 2008, vol: 27, page: 5167

Version History:

No changes

Crystallographic Information

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a 7.0165(12)
b 9.8852(16)
c 12.375(2)
α 90.00
β 90.440(3)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/n 1
Hall symmetry space group -P 2yn
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.
Indirect band gap DFT GGA* (eV) 5.4117
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  6.785
Effective heavy hole mass (me)  6.785
Effective electron mass (me)  2.884
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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