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Title: Materials Data on Re3(SeBr)7 by Materials Project

Abstract

Re3(SeBr)7 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four Re3(SeBr)7 clusters. Re7+ is bonded to five Se2- and two Br1- atoms to form distorted face-sharing ReSe5Br2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.61 Å. Both Re–Br bond lengths are 2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re7+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Br1- atom. The Se–Br bond length is 2.91 Å. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to two equivalent Re7+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Se2- atoms.

Authors:
Publication Date:
Other Number(s):
mp-680015
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; Re3(SeBr)7; Br-Re-Se
OSTI Identifier:
1283480
DOI:
https://doi.org/10.17188/1283480

Citation Formats

The Materials Project. Materials Data on Re3(SeBr)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283480.
The Materials Project. Materials Data on Re3(SeBr)7 by Materials Project. United States. doi:https://doi.org/10.17188/1283480
The Materials Project. 2020. "Materials Data on Re3(SeBr)7 by Materials Project". United States. doi:https://doi.org/10.17188/1283480. https://www.osti.gov/servlets/purl/1283480. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283480,
title = {Materials Data on Re3(SeBr)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Re3(SeBr)7 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four Re3(SeBr)7 clusters. Re7+ is bonded to five Se2- and two Br1- atoms to form distorted face-sharing ReSe5Br2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.61 Å. Both Re–Br bond lengths are 2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re7+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Br1- atom. The Se–Br bond length is 2.91 Å. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to two equivalent Re7+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Se2- atoms.},
doi = {10.17188/1283480},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}