U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf9V4S by Materials Project
Abstract
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-17105
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Hf9V4S; Hf-S-V
- OSTI Identifier:
- 1192336
- DOI:
- https://doi.org/10.17188/1192336
Citation Formats
The Materials Project. Materials Data on Hf9V4S by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192336.
The Materials Project. Materials Data on Hf9V4S by Materials Project. United States. doi:https://doi.org/10.17188/1192336
The Materials Project. 2020.
"Materials Data on Hf9V4S by Materials Project". United States. doi:https://doi.org/10.17188/1192336. https://www.osti.gov/servlets/purl/1192336. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192336,
title = {Materials Data on Hf9V4S by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1192336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}