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Title: Materials Data on V3CuO8 by Materials Project

Abstract

V3CuO8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent CuO4 tetrahedra and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.76–2.09 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–O bond lengths are 1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V5+ and one Cu1+ atom.

Publication Date:
Other Number(s):
mp-775644
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; V3CuO8; Cu-O-V
OSTI Identifier:
1303314
DOI:
10.17188/1303314

Citation Formats

The Materials Project. Materials Data on V3CuO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303314.
The Materials Project. Materials Data on V3CuO8 by Materials Project. United States. doi:10.17188/1303314.
The Materials Project. 2020. "Materials Data on V3CuO8 by Materials Project". United States. doi:10.17188/1303314. https://www.osti.gov/servlets/purl/1303314. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1303314,
title = {Materials Data on V3CuO8 by Materials Project},
author = {The Materials Project},
abstractNote = {V3CuO8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent CuO4 tetrahedra and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.76–2.09 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–O bond lengths are 1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V5+ and one Cu1+ atom.},
doi = {10.17188/1303314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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