U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf9Mo4Se by Materials Project
Abstract
Hf9Mo4Se 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 T-shaped geometry to two equivalent Mo and one Se atom. Both Hf–Mo bond lengths are 2.93 Å. The Hf–Se bond length is 3.17 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one Se atom. There are a spread of Hf–Mo bond distances ranging from 2.86–3.10 Å. The Hf–Se bond length is 2.75 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.73 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.88 Å. Se is bonded in a 9-coordinate geometry to nine Hf atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1212479
- 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; Hf9Mo4Se; Hf-Mo-Se
- OSTI Identifier:
- 1695887
- DOI:
- https://doi.org/10.17188/1695887
Citation Formats
The Materials Project. Materials Data on Hf9Mo4Se by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1695887.
The Materials Project. Materials Data on Hf9Mo4Se by Materials Project. United States. doi:https://doi.org/10.17188/1695887
The Materials Project. 2020.
"Materials Data on Hf9Mo4Se by Materials Project". United States. doi:https://doi.org/10.17188/1695887. https://www.osti.gov/servlets/purl/1695887. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1695887,
title = {Materials Data on Hf9Mo4Se by Materials Project},
author = {The Materials Project},
abstractNote = {Hf9Mo4Se 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 T-shaped geometry to two equivalent Mo and one Se atom. Both Hf–Mo bond lengths are 2.93 Å. The Hf–Se bond length is 3.17 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one Se atom. There are a spread of Hf–Mo bond distances ranging from 2.86–3.10 Å. The Hf–Se bond length is 2.75 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.73 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.88 Å. Se is bonded in a 9-coordinate geometry to nine Hf atoms.},
doi = {10.17188/1695887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}