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Title: Materials Data on Ti3Nb(CuO4)3 by Materials Project

Abstract

Ti3Nb(CuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Nb–O bond lengths are 2.01 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu+2.33+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-757045
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; Ti3Nb(CuO4)3; Cu-Nb-O-Ti
OSTI Identifier:
1281997
DOI:
10.17188/1281997

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti3Nb(CuO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281997.
Persson, Kristin, & Project, Materials. Materials Data on Ti3Nb(CuO4)3 by Materials Project. United States. doi:10.17188/1281997.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti3Nb(CuO4)3 by Materials Project". United States. doi:10.17188/1281997. https://www.osti.gov/servlets/purl/1281997. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281997,
title = {Materials Data on Ti3Nb(CuO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti3Nb(CuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Nb–O bond lengths are 2.01 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu+2.33+ atom.},
doi = {10.17188/1281997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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