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Title: Materials Data on ReO2F3 by Materials Project

Abstract

ReO2F3 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four ReO2F3 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are two shorter (1.87 Å) and two longer (2.13 Å) Re–F bond lengths. In the second Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are a spread of Re–F bond distances ranging from 1.87–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Re7+ atoms. In themore » third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.« less

Publication Date:
Other Number(s):
mp-555704
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; ReO2F3; F-O-Re
OSTI Identifier:
1268944
DOI:
10.17188/1268944

Citation Formats

The Materials Project. Materials Data on ReO2F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268944.
The Materials Project. Materials Data on ReO2F3 by Materials Project. United States. doi:10.17188/1268944.
The Materials Project. 2020. "Materials Data on ReO2F3 by Materials Project". United States. doi:10.17188/1268944. https://www.osti.gov/servlets/purl/1268944. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268944,
title = {Materials Data on ReO2F3 by Materials Project},
author = {The Materials Project},
abstractNote = {ReO2F3 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four ReO2F3 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are two shorter (1.87 Å) and two longer (2.13 Å) Re–F bond lengths. In the second Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are a spread of Re–F bond distances ranging from 1.87–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.},
doi = {10.17188/1268944},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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