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Title: Materials Data on TeHO3 by Materials Project

Abstract

HTeO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the third Te site, Te is bonded in amore » 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.97–2.43 Å. In the fourth Te site, Te is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.86–1.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a water-like geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Te atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Te atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-625657
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; TeHO3; H-O-Te
OSTI Identifier:
1278440
DOI:
10.17188/1278440

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TeHO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278440.
Persson, Kristin, & Project, Materials. Materials Data on TeHO3 by Materials Project. United States. doi:10.17188/1278440.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TeHO3 by Materials Project". United States. doi:10.17188/1278440. https://www.osti.gov/servlets/purl/1278440. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278440,
title = {Materials Data on TeHO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {HTeO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the third Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.97–2.43 Å. In the fourth Te site, Te is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.86–1.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a water-like geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Te atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Te atoms.},
doi = {10.17188/1278440},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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