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Title: Materials Data on V2Re2O11 by Materials Project

Abstract

V2Re2O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ReO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent ReO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two equivalent ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–1.78 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with three equivalent VO4 tetrahedra and corners with twomore » equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.74–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one V5+ and one Re6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom.« less

Publication Date:
Other Number(s):
mp-1179005
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; V2Re2O11; O-Re-V
OSTI Identifier:
1759217
DOI:
https://doi.org/10.17188/1759217

Citation Formats

The Materials Project. Materials Data on V2Re2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759217.
The Materials Project. Materials Data on V2Re2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1759217
The Materials Project. 2020. "Materials Data on V2Re2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1759217. https://www.osti.gov/servlets/purl/1759217. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759217,
title = {Materials Data on V2Re2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {V2Re2O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ReO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent ReO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two equivalent ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–1.78 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with three equivalent VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.74–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one V5+ and one Re6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom.},
doi = {10.17188/1759217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}