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Title: Materials Data on LiTi3Nb(CuO4)3 by Materials Project

Abstract

LiTi3Nb(CuO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. Nb5+ is bonded to six O2- atoms to formmore » NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom to form distorted edge-sharing OLiTiNbCu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cu2+ atom to form distorted edge-sharing OLiTi2Cu trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-849772
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; LiTi3Nb(CuO4)3; Cu-Li-Nb-O-Ti
OSTI Identifier:
1308404
DOI:
https://doi.org/10.17188/1308404

Citation Formats

The Materials Project. Materials Data on LiTi3Nb(CuO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308404.
The Materials Project. Materials Data on LiTi3Nb(CuO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1308404
The Materials Project. 2020. "Materials Data on LiTi3Nb(CuO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1308404. https://www.osti.gov/servlets/purl/1308404. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308404,
title = {Materials Data on LiTi3Nb(CuO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi3Nb(CuO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom to form distorted edge-sharing OLiTiNbCu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cu2+ atom to form distorted edge-sharing OLiTi2Cu trigonal pyramids.},
doi = {10.17188/1308404},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}