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Title: Materials Data on Ti2Nb2(CuO4)3 by Materials Project

Abstract

Ti2Nb2(CuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 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°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-756799
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; Ti2Nb2(CuO4)3; Cu-Nb-O-Ti
OSTI Identifier:
1290628
DOI:
https://doi.org/10.17188/1290628

Citation Formats

The Materials Project. Materials Data on Ti2Nb2(CuO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290628.
The Materials Project. Materials Data on Ti2Nb2(CuO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1290628
The Materials Project. 2020. "Materials Data on Ti2Nb2(CuO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1290628. https://www.osti.gov/servlets/purl/1290628. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290628,
title = {Materials Data on Ti2Nb2(CuO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2Nb2(CuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 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°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Cu2+ atom.},
doi = {10.17188/1290628},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}