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Title: Materials Data on LiTeH5O6 by Materials Project

Abstract

LiH5TeO6 crystallizes in the monoclinic Pc 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 LiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Li–O bond distances ranging from 2.11–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Li–O bond distances ranging from 2.11–2.32 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å)more » H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.75 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one Te6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1222518
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; LiTeH5O6; H-Li-O-Te
OSTI Identifier:
1695405
DOI:
https://doi.org/10.17188/1695405

Citation Formats

The Materials Project. Materials Data on LiTeH5O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695405.
The Materials Project. Materials Data on LiTeH5O6 by Materials Project. United States. doi:https://doi.org/10.17188/1695405
The Materials Project. 2020. "Materials Data on LiTeH5O6 by Materials Project". United States. doi:https://doi.org/10.17188/1695405. https://www.osti.gov/servlets/purl/1695405. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1695405,
title = {Materials Data on LiTeH5O6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiH5TeO6 crystallizes in the monoclinic Pc 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 LiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Li–O bond distances ranging from 2.11–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Li–O bond distances ranging from 2.11–2.32 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.75 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one Te6+ atom.},
doi = {10.17188/1695405},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}