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Title: Materials Data on NbCrO4 by Materials Project

Abstract

CrNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent CrO6 octahedra and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Nb5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Cr3+ atoms.

Publication Date:
Other Number(s):
mp-771686
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; NbCrO4; Cr-Nb-O
OSTI Identifier:
1300766
DOI:
10.17188/1300766

Citation Formats

The Materials Project. Materials Data on NbCrO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1300766.
The Materials Project. Materials Data on NbCrO4 by Materials Project. United States. doi:10.17188/1300766.
The Materials Project. 2017. "Materials Data on NbCrO4 by Materials Project". United States. doi:10.17188/1300766. https://www.osti.gov/servlets/purl/1300766. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1300766,
title = {Materials Data on NbCrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent CrO6 octahedra and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Nb5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Cr3+ atoms.},
doi = {10.17188/1300766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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