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Title: Materials Data on TeH5O6 by Materials Project

Abstract

H5TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H5TeO6 sheets oriented in the (0, 1, 0) direction. there are five 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 distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.94 Å) and four longer (1.96 Å) Te–O bond length. Inmore » the second Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the second O site, O is bonded in a single-bond geometry to one Te atom. 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 distorted single-bond geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two H and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two H and one Te atom.« less

Publication Date:
Other Number(s):
mp-706625
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; TeH5O6; H-O-Te
OSTI Identifier:
1286235
DOI:
https://doi.org/10.17188/1286235

Citation Formats

The Materials Project. Materials Data on TeH5O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286235.
The Materials Project. Materials Data on TeH5O6 by Materials Project. United States. doi:https://doi.org/10.17188/1286235
The Materials Project. 2020. "Materials Data on TeH5O6 by Materials Project". United States. doi:https://doi.org/10.17188/1286235. https://www.osti.gov/servlets/purl/1286235. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1286235,
title = {Materials Data on TeH5O6 by Materials Project},
author = {The Materials Project},
abstractNote = {H5TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H5TeO6 sheets oriented in the (0, 1, 0) direction. there are five 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 distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.94 Å) and four longer (1.96 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the second O site, O is bonded in a single-bond geometry to one Te atom. 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 distorted single-bond geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two H and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two H and one Te atom.},
doi = {10.17188/1286235},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}