U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Re4(As2S)3 by Materials Project
Abstract
Re4As6S3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 6-coordinate geometry to three equivalent As+1.67- and three equivalent S2- atoms. All Re–As bond lengths are 2.66 Å. All Re–S bond lengths are 2.35 Å. In the second Re4+ site, Re4+ is bonded in a 6-coordinate geometry to four As+1.67- and two equivalent S2- atoms. There are a spread of Re–As bond distances ranging from 2.49–2.66 Å. Both Re–S bond lengths are 2.33 Å. There are four inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded in a tetrahedral geometry to four As+1.67- atoms. There are one shorter (2.48 Å) and three longer (2.50 Å) As–As bond lengths. In the second As+1.67- site, As+1.67- is bonded to three equivalent Re4+ and one As+1.67- atom to form a mixture of distorted corner and edge-sharing AsRe3As tetrahedra. In the third As+1.67- site, As+1.67- is bonded to three Re4+ and one As+1.67- atom to form a mixture of distorted corner and edge-sharing AsRe3As tetrahedra. In the fourth As+1.67- site, As+1.67- is bonded in a 3-coordinate geometry to three equivalent Re4+ atoms. S2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1219545
- 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; Re4(As2S)3; As-Re-S
- OSTI Identifier:
- 1685994
- DOI:
- https://doi.org/10.17188/1685994
Citation Formats
The Materials Project. Materials Data on Re4(As2S)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685994.
The Materials Project. Materials Data on Re4(As2S)3 by Materials Project. United States. doi:https://doi.org/10.17188/1685994
The Materials Project. 2020.
"Materials Data on Re4(As2S)3 by Materials Project". United States. doi:https://doi.org/10.17188/1685994. https://www.osti.gov/servlets/purl/1685994. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685994,
title = {Materials Data on Re4(As2S)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Re4As6S3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 6-coordinate geometry to three equivalent As+1.67- and three equivalent S2- atoms. All Re–As bond lengths are 2.66 Å. All Re–S bond lengths are 2.35 Å. In the second Re4+ site, Re4+ is bonded in a 6-coordinate geometry to four As+1.67- and two equivalent S2- atoms. There are a spread of Re–As bond distances ranging from 2.49–2.66 Å. Both Re–S bond lengths are 2.33 Å. There are four inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded in a tetrahedral geometry to four As+1.67- atoms. There are one shorter (2.48 Å) and three longer (2.50 Å) As–As bond lengths. In the second As+1.67- site, As+1.67- is bonded to three equivalent Re4+ and one As+1.67- atom to form a mixture of distorted corner and edge-sharing AsRe3As tetrahedra. In the third As+1.67- site, As+1.67- is bonded to three Re4+ and one As+1.67- atom to form a mixture of distorted corner and edge-sharing AsRe3As tetrahedra. In the fourth As+1.67- site, As+1.67- is bonded in a 3-coordinate geometry to three equivalent Re4+ atoms. S2- is bonded in a 3-coordinate geometry to three Re4+ atoms.},
doi = {10.17188/1685994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}