Materials Data on Hf9V4S by Materials Project
Hf9V4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted single-bond geometry to four V and one S atom. There are a spread of Hf–V bond distances ranging from 2.86–3.03 Å. The Hf–S bond length is 2.64 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent V and one S atom. Both Hf–V bond lengths are 2.92 Å. The Hf–S bond length is 3.13 Å. There are two inequivalent V sites. In the first V site, V is bonded to six equivalent Hf and six equivalent V atoms to form face-sharing VHf6V6 cuboctahedra. All V–V bond lengths are 2.64 Å. In the second V site, V is bonded to eight Hf and four V atoms to form distorted VHf8V4 cuboctahedra that share corners with four equivalent VHf8V4 cuboctahedra and faces with eight VHf6V6 cuboctahedra. Both V–V bond lengths are 2.75 Å. S is bonded in a 6-coordinate geometry to nine Hf atoms.
- 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:
- 1192336
- Report Number(s):
- mp-17105
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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