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Title: Materials Data on Li3Cu4TeO8 by Materials Project

Abstract

Li3Cu4TeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are two shorter (2.02 Å) and four longer (2.63 Å) Li–O bond lengths. There are three inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shortermore » (2.03 Å) and four longer (2.30 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Cu–O bond distances ranging from 1.97–2.53 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (1.97 Å) and four longer (2.36 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.95 Å) and four longer (1.99 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Cu+1.75+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, three Cu+1.75+, and one Te6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Cu+1.75+ atoms to form distorted corner-sharing OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-754268
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3Cu4TeO8; Cu-Li-O-Te
OSTI Identifier:
1289325
DOI:
https://doi.org/10.17188/1289325

Citation Formats

The Materials Project. Materials Data on Li3Cu4TeO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289325.
The Materials Project. Materials Data on Li3Cu4TeO8 by Materials Project. United States. doi:https://doi.org/10.17188/1289325
The Materials Project. 2020. "Materials Data on Li3Cu4TeO8 by Materials Project". United States. doi:https://doi.org/10.17188/1289325. https://www.osti.gov/servlets/purl/1289325. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289325,
title = {Materials Data on Li3Cu4TeO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Cu4TeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are two shorter (2.02 Å) and four longer (2.63 Å) Li–O bond lengths. There are three inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (2.03 Å) and four longer (2.30 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Cu–O bond distances ranging from 1.97–2.53 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (1.97 Å) and four longer (2.36 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.95 Å) and four longer (1.99 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Cu+1.75+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, three Cu+1.75+, and one Te6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Cu+1.75+ atoms to form distorted corner-sharing OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1289325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}