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Title: Materials Data on Re3Br9O2 by Materials Project

Abstract

Re3O2Br9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Re3O2Br9 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to one O2- and four Br1- atoms to form distorted corner-sharing ReBr4O trigonal bipyramids. The Re–O bond length is 1.69 Å. There are a spread of Re–Br bond distances ranging from 2.46–2.52 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share a cornercorner with one ReBr5 square pyramid, a cornercorner with one ReBr4O trigonal bipyramid, and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Br1- atoms. There are two shorter (2.59 Å) and two longer (3.34 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+4.33+ atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalentmore » Re+4.33+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Re+4.33+ and one O2- atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Re+4.33+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Re+4.33+ atoms.« less

Publication Date:
Other Number(s):
mp-1209903
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; Re3Br9O2; Br-O-Re
OSTI Identifier:
1743687
DOI:
https://doi.org/10.17188/1743687

Citation Formats

The Materials Project. Materials Data on Re3Br9O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743687.
The Materials Project. Materials Data on Re3Br9O2 by Materials Project. United States. doi:https://doi.org/10.17188/1743687
The Materials Project. 2020. "Materials Data on Re3Br9O2 by Materials Project". United States. doi:https://doi.org/10.17188/1743687. https://www.osti.gov/servlets/purl/1743687. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1743687,
title = {Materials Data on Re3Br9O2 by Materials Project},
author = {The Materials Project},
abstractNote = {Re3O2Br9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Re3O2Br9 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to one O2- and four Br1- atoms to form distorted corner-sharing ReBr4O trigonal bipyramids. The Re–O bond length is 1.69 Å. There are a spread of Re–Br bond distances ranging from 2.46–2.52 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share a cornercorner with one ReBr5 square pyramid, a cornercorner with one ReBr4O trigonal bipyramid, and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Br1- atoms. There are two shorter (2.59 Å) and two longer (3.34 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+4.33+ atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Re+4.33+ and one O2- atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Re+4.33+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Re+4.33+ atoms.},
doi = {10.17188/1743687},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}