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Title: Materials Data on Re6Se7Br4 by Materials Project

Abstract

Re6Se7Br4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form ReSe4Br square pyramids that share a cornercorner with one ReSe3Br2 square pyramid and edges with four ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Br bond length is 2.66 Å. In the second Re3+ site, Re3+ is bonded to three Se2- and two Br1- atoms to form a mixture of edge and corner-sharing ReSe3Br2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.50–2.56 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Br bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Re3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometrymore » to two Re3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent Re3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1219630
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; Re6Se7Br4; Br-Re-Se
OSTI Identifier:
1753236
DOI:
https://doi.org/10.17188/1753236

Citation Formats

The Materials Project. Materials Data on Re6Se7Br4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753236.
The Materials Project. Materials Data on Re6Se7Br4 by Materials Project. United States. doi:https://doi.org/10.17188/1753236
The Materials Project. 2020. "Materials Data on Re6Se7Br4 by Materials Project". United States. doi:https://doi.org/10.17188/1753236. https://www.osti.gov/servlets/purl/1753236. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753236,
title = {Materials Data on Re6Se7Br4 by Materials Project},
author = {The Materials Project},
abstractNote = {Re6Se7Br4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form ReSe4Br square pyramids that share a cornercorner with one ReSe3Br2 square pyramid and edges with four ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Br bond length is 2.66 Å. In the second Re3+ site, Re3+ is bonded to three Se2- and two Br1- atoms to form a mixture of edge and corner-sharing ReSe3Br2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.50–2.56 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Br bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Re3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent Re3+ atoms.},
doi = {10.17188/1753236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}