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Title: Materials Data on LiCuTeO4 by Materials Project

Abstract

LiCuTeO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are two shorter (1.99 Å) and two longer (2.07 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2CuTe tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangularmore » see-saw-like geometry to one Li1+, one Cu1+, and two equivalent Te6+ atoms.« less

Publication Date:
Other Number(s):
mp-755347
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; LiCuTeO4; Cu-Li-O-Te
OSTI Identifier:
1289910
DOI:
10.17188/1289910

Citation Formats

The Materials Project. Materials Data on LiCuTeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289910.
The Materials Project. Materials Data on LiCuTeO4 by Materials Project. United States. doi:10.17188/1289910.
The Materials Project. 2020. "Materials Data on LiCuTeO4 by Materials Project". United States. doi:10.17188/1289910. https://www.osti.gov/servlets/purl/1289910. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289910,
title = {Materials Data on LiCuTeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuTeO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are two shorter (1.99 Å) and two longer (2.07 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2CuTe tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu1+, and two equivalent Te6+ atoms.},
doi = {10.17188/1289910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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