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Title: Materials Data on MgV2(CuO6)2 by Materials Project

Abstract

MgV2(CuO5)2O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four water molecules and one MgV2(CuO5)2 framework. In the MgV2(CuO5)2 framework, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent VO5 trigonal bipyramids. There are two shorter (2.09 Å) and four longer (2.19 Å) Mg–O bond lengths. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of V–O bond distances ranging from 1.72–1.97 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.84 Å) and two longer (1.87 Å) Cu–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent V atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two equivalent Cu atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one V atom.more » In the fourth O site, O is bonded in a trigonal planar geometry to one V and two equivalent Cu atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent V atoms.« less

Publication Date:
Other Number(s):
mp-1188418
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; MgV2(CuO6)2; Cu-Mg-O-V
OSTI Identifier:
1684463
DOI:
https://doi.org/10.17188/1684463

Citation Formats

The Materials Project. Materials Data on MgV2(CuO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684463.
The Materials Project. Materials Data on MgV2(CuO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684463
The Materials Project. 2019. "Materials Data on MgV2(CuO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684463. https://www.osti.gov/servlets/purl/1684463. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1684463,
title = {Materials Data on MgV2(CuO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgV2(CuO5)2O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four water molecules and one MgV2(CuO5)2 framework. In the MgV2(CuO5)2 framework, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent VO5 trigonal bipyramids. There are two shorter (2.09 Å) and four longer (2.19 Å) Mg–O bond lengths. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of V–O bond distances ranging from 1.72–1.97 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.84 Å) and two longer (1.87 Å) Cu–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent V atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two equivalent Cu atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one V atom. In the fourth O site, O is bonded in a trigonal planar geometry to one V and two equivalent Cu atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent V atoms.},
doi = {10.17188/1684463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}