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Title: Materials Data on CrReO4 by Materials Project

Abstract

CrReO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Re–O bond distances ranging from 1.93–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cr3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Re5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one Re5+ atom.

Publication Date:
Other Number(s):
mp-31628
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; CrReO4; Cr-O-Re
OSTI Identifier:
1205800
DOI:
https://doi.org/10.17188/1205800

Citation Formats

The Materials Project. Materials Data on CrReO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205800.
The Materials Project. Materials Data on CrReO4 by Materials Project. United States. doi:https://doi.org/10.17188/1205800
The Materials Project. 2020. "Materials Data on CrReO4 by Materials Project". United States. doi:https://doi.org/10.17188/1205800. https://www.osti.gov/servlets/purl/1205800. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1205800,
title = {Materials Data on CrReO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrReO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Re–O bond distances ranging from 1.93–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cr3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Re5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one Re5+ atom.},
doi = {10.17188/1205800},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}