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Title: 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 » bonded in a 3-coordinate geometry to three Re4+ atoms.« less

Publication Date:
Other Number(s):
mp-1219545
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}