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Title: Materials Data on LiTeHO4 by Materials Project

Abstract

LiHTeO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planarmore » geometry to one Li1+ and two equivalent Te6+ atoms.« less

Publication Date:
Other Number(s):
mp-760684
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; LiTeHO4; H-Li-O-Te
OSTI Identifier:
1291687
DOI:
10.17188/1291687

Citation Formats

The Materials Project. Materials Data on LiTeHO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291687.
The Materials Project. Materials Data on LiTeHO4 by Materials Project. United States. doi:10.17188/1291687.
The Materials Project. 2020. "Materials Data on LiTeHO4 by Materials Project". United States. doi:10.17188/1291687. https://www.osti.gov/servlets/purl/1291687. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291687,
title = {Materials Data on LiTeHO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiHTeO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Te6+ atoms.},
doi = {10.17188/1291687},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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