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Title: Materials Data on NbGaO4 by Materials Project

Abstract

GaNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.36 Å. Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ga–O bond distances ranging from 1.92–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Ga3+ atom. In the third O2- site, O2- is bonded to one Nb5+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing ONbGa3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ga3+ atom.

Publication Date:
Other Number(s):
mp-7601
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; NbGaO4; Ga-Nb-O
OSTI Identifier:
1291574
DOI:
10.17188/1291574

Citation Formats

The Materials Project. Materials Data on NbGaO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291574.
The Materials Project. Materials Data on NbGaO4 by Materials Project. United States. doi:10.17188/1291574.
The Materials Project. 2020. "Materials Data on NbGaO4 by Materials Project". United States. doi:10.17188/1291574. https://www.osti.gov/servlets/purl/1291574. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1291574,
title = {Materials Data on NbGaO4 by Materials Project},
author = {The Materials Project},
abstractNote = {GaNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.36 Å. Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ga–O bond distances ranging from 1.92–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Ga3+ atom. In the third O2- site, O2- is bonded to one Nb5+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing ONbGa3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ga3+ atom.},
doi = {10.17188/1291574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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