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Title: Materials Data on Re3S4Br by Materials Project

Abstract

Re3S4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Br square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.64 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third S2- site, S2- is bonded in amore » 3-coordinate geometry to three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.« less

Publication Date:
Other Number(s):
mp-652046
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; Re3S4Br; Br-Re-S
OSTI Identifier:
1281121
DOI:
10.17188/1281121

Citation Formats

The Materials Project. Materials Data on Re3S4Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281121.
The Materials Project. Materials Data on Re3S4Br by Materials Project. United States. doi:10.17188/1281121.
The Materials Project. 2020. "Materials Data on Re3S4Br by Materials Project". United States. doi:10.17188/1281121. https://www.osti.gov/servlets/purl/1281121. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1281121,
title = {Materials Data on Re3S4Br by Materials Project},
author = {The Materials Project},
abstractNote = {Re3S4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Br square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.64 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.},
doi = {10.17188/1281121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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