U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf9Re4S by Materials Project
Abstract
Hf9Re4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four Re and one S atom. There are a spread of Hf–Re bond distances ranging from 2.41–3.12 Å. The Hf–S bond length is 2.37 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to three Hf, two equivalent Re, and one S atom. There are a spread of Hf–Hf bond distances ranging from 2.53–3.04 Å. There are one shorter (2.95 Å) and one longer (3.07 Å) Hf–Re bond lengths. The Hf–S bond length is 3.13 Å. In the third Hf site, Hf is bonded in a single-bond geometry to one S atom. The Hf–S bond length is 2.54 Å. In the fourth Hf site, Hf is bonded in a distorted linear geometry to four equivalent Hf and two Re atoms. There are one shorter (2.77 Å) and one longer (2.98 Å) Hf–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded in a distorted linear geometry to two equivalent Hf and six Re atoms. There are two shortermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1192774
- 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; Hf9Re4S; Hf-Re-S
- OSTI Identifier:
- 1695409
- DOI:
- https://doi.org/10.17188/1695409
Citation Formats
The Materials Project. Materials Data on Hf9Re4S by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1695409.
The Materials Project. Materials Data on Hf9Re4S by Materials Project. United States. doi:https://doi.org/10.17188/1695409
The Materials Project. 2019.
"Materials Data on Hf9Re4S by Materials Project". United States. doi:https://doi.org/10.17188/1695409. https://www.osti.gov/servlets/purl/1695409. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1695409,
title = {Materials Data on Hf9Re4S by Materials Project},
author = {The Materials Project},
abstractNote = {Hf9Re4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four Re and one S atom. There are a spread of Hf–Re bond distances ranging from 2.41–3.12 Å. The Hf–S bond length is 2.37 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to three Hf, two equivalent Re, and one S atom. There are a spread of Hf–Hf bond distances ranging from 2.53–3.04 Å. There are one shorter (2.95 Å) and one longer (3.07 Å) Hf–Re bond lengths. The Hf–S bond length is 3.13 Å. In the third Hf site, Hf is bonded in a single-bond geometry to one S atom. The Hf–S bond length is 2.54 Å. In the fourth Hf site, Hf is bonded in a distorted linear geometry to four equivalent Hf and two Re atoms. There are one shorter (2.77 Å) and one longer (2.98 Å) Hf–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded in a distorted linear geometry to two equivalent Hf and six Re atoms. There are two shorter (2.52 Å) and four longer (3.00 Å) Re–Re bond lengths. In the second Re site, Re is bonded in a 8-coordinate geometry to four Hf and four Re atoms. Both Re–Re bond lengths are 2.82 Å. In the third Re site, Re is bonded in a 7-coordinate geometry to seven Hf and three Re atoms. S is bonded in a 7-coordinate geometry to seven Hf atoms.},
doi = {10.17188/1695409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}