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Title: Materials Data on NbV3O10 by Materials Project

Abstract

NbV3O10 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one NbV3O10 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded to four equivalent O2- atoms to form NbO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Nb–O bond lengths are 1.87 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent NbO4 tetrahedra and corners with two equivalent VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.93 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form corner-sharing VO4 tetrahedra. All V–O bond lengths are 1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one V5+ atom.

Publication Date:
Other Number(s):
mp-776661
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; NbV3O10; Nb-O-V
OSTI Identifier:
1304358
DOI:
10.17188/1304358

Citation Formats

The Materials Project. Materials Data on NbV3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304358.
The Materials Project. Materials Data on NbV3O10 by Materials Project. United States. doi:10.17188/1304358.
The Materials Project. 2020. "Materials Data on NbV3O10 by Materials Project". United States. doi:10.17188/1304358. https://www.osti.gov/servlets/purl/1304358. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1304358,
title = {Materials Data on NbV3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {NbV3O10 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one NbV3O10 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded to four equivalent O2- atoms to form NbO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Nb–O bond lengths are 1.87 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent NbO4 tetrahedra and corners with two equivalent VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.93 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form corner-sharing VO4 tetrahedra. All V–O bond lengths are 1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one V5+ atom.},
doi = {10.17188/1304358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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