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Title: Materials Data on Re3Se4Br by Materials Project

Abstract

Re3Se4Br 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 Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4Br square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.55 Å. The Re–Br bond length is 2.66 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing ReSe4Br square pyramids. There are one shorter (2.52 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 12-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third Se2- site, Se2- is bondedmore » in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-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-624200
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; Re3Se4Br; Br-Re-Se
OSTI Identifier:
1278243
DOI:
https://doi.org/10.17188/1278243

Citation Formats

The Materials Project. Materials Data on Re3Se4Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278243.
The Materials Project. Materials Data on Re3Se4Br by Materials Project. United States. doi:https://doi.org/10.17188/1278243
The Materials Project. 2020. "Materials Data on Re3Se4Br by Materials Project". United States. doi:https://doi.org/10.17188/1278243. https://www.osti.gov/servlets/purl/1278243. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278243,
title = {Materials Data on Re3Se4Br by Materials Project},
author = {The Materials Project},
abstractNote = {Re3Se4Br 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 Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4Br square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.55 Å. The Re–Br bond length is 2.66 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing ReSe4Br square pyramids. There are one shorter (2.52 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 12-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.},
doi = {10.17188/1278243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}