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Title: Materials Data on ReO3F by Materials Project

Abstract

ReO3F crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two ReO3F ribbons oriented in the (1, 0, 0) direction. Re7+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.71 Å) and two longer (1.92 Å) Re–O bond length. Both Re–F bond lengths are 2.17 Å. There are five 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. The O–Re bond length is 1.71 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. The O–Re bond length is 1.71 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. Both O–Re bond lengths are 1.91 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Re7+ atoms. Both F–Remore » bond lengths are 2.18 Å. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Re7+ atoms.« less

Publication Date:
Other Number(s):
mp-573051
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; ReO3F; F-O-Re
OSTI Identifier:
1276460
DOI:
10.17188/1276460

Citation Formats

The Materials Project. Materials Data on ReO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276460.
The Materials Project. Materials Data on ReO3F by Materials Project. United States. doi:10.17188/1276460.
The Materials Project. 2020. "Materials Data on ReO3F by Materials Project". United States. doi:10.17188/1276460. https://www.osti.gov/servlets/purl/1276460. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1276460,
title = {Materials Data on ReO3F by Materials Project},
author = {The Materials Project},
abstractNote = {ReO3F crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two ReO3F ribbons oriented in the (1, 0, 0) direction. Re7+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.71 Å) and two longer (1.92 Å) Re–O bond length. Both Re–F bond lengths are 2.17 Å. There are five 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. The O–Re bond length is 1.71 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. The O–Re bond length is 1.71 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. Both O–Re bond lengths are 1.91 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Re7+ atoms. Both F–Re bond lengths are 2.18 Å. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Re7+ atoms.},
doi = {10.17188/1276460},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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