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Title: Materials Data on CaNb2Ga2(CuO4)3 by Materials Project

Abstract

CaNb2Ga2(CuO4)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent NbO6 octahedra and faces with four equivalent GaO6 octahedra. All Ca–O bond lengths are 2.65 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Nb–O bond lengths are 2.02 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Ga–O bond lengths are 2.01 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nb5+, one Cu2+, and one Ga3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-686705
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; CaNb2Ga2(CuO4)3; Ca-Cu-Ga-Nb-O
OSTI Identifier:
1284382
DOI:
10.17188/1284382

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaNb2Ga2(CuO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284382.
Persson, Kristin, & Project, Materials. Materials Data on CaNb2Ga2(CuO4)3 by Materials Project. United States. doi:10.17188/1284382.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaNb2Ga2(CuO4)3 by Materials Project". United States. doi:10.17188/1284382. https://www.osti.gov/servlets/purl/1284382. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284382,
title = {Materials Data on CaNb2Ga2(CuO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaNb2Ga2(CuO4)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent NbO6 octahedra and faces with four equivalent GaO6 octahedra. All Ca–O bond lengths are 2.65 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Nb–O bond lengths are 2.02 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Ga–O bond lengths are 2.01 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nb5+, one Cu2+, and one Ga3+ atom.},
doi = {10.17188/1284382},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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