Materials Data on Hf3(VGa3)2 by Materials Project
Hf3(VGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent V and nine Ga atoms. Both Hf–V bond lengths are 3.02 Å. There are a spread of Hf–Ga bond distances ranging from 2.84–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent V and seven Ga atoms. All Hf–V bond lengths are 3.09 Å. There are a spread of Hf–Ga bond distances ranging from 2.74–2.94 Å. V is bonded to four Hf, two equivalent V, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing VHf4V2Ga6 cuboctahedra. Both V–V bond lengths are 2.69 Å. There are a spread of V–Ga bond distances ranging from 2.56–2.79 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four Hf, two equivalent V, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent V, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent V atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Ga–Ga bond lengths.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1743924
- Report Number(s):
- mp-1191713
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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