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Title: Materials Data on Re3Br10N by Materials Project

Abstract

Re3NBr10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.46–2.71 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.42–2.87 Å. N3- is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of N–Br bond distances ranging from 3.27–3.75 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and one N3- atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent N3- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent N3- atoms. In the fifth Br1- site, Br1- is bonded in amore » 3-coordinate geometry to two Re+4.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two equivalent N3- atoms.« less

Publication Date:
Other Number(s):
mp-1194150
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; Re3Br10N; Br-N-Re
OSTI Identifier:
1652644
DOI:
https://doi.org/10.17188/1652644

Citation Formats

The Materials Project. Materials Data on Re3Br10N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652644.
The Materials Project. Materials Data on Re3Br10N by Materials Project. United States. doi:https://doi.org/10.17188/1652644
The Materials Project. 2020. "Materials Data on Re3Br10N by Materials Project". United States. doi:https://doi.org/10.17188/1652644. https://www.osti.gov/servlets/purl/1652644. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1652644,
title = {Materials Data on Re3Br10N by Materials Project},
author = {The Materials Project},
abstractNote = {Re3NBr10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.46–2.71 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.42–2.87 Å. N3- is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of N–Br bond distances ranging from 3.27–3.75 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and one N3- atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent N3- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent N3- atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Re+4.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two equivalent N3- atoms.},
doi = {10.17188/1652644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}