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Title: Materials Data on HgTe(HO)7 by Materials Project

Abstract

HgH5TeO6H2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one HgH5TeO6 ribbon oriented in the (0, 1, 1) direction. In the HgH5TeO6 ribbon, Hg1+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.18 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry tomore » six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Hg1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.« less

Publication Date:
Other Number(s):
mp-757360
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; HgTe(HO)7; H-Hg-O-Te
OSTI Identifier:
1290776
DOI:
10.17188/1290776

Citation Formats

The Materials Project. Materials Data on HgTe(HO)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290776.
The Materials Project. Materials Data on HgTe(HO)7 by Materials Project. United States. doi:10.17188/1290776.
The Materials Project. 2020. "Materials Data on HgTe(HO)7 by Materials Project". United States. doi:10.17188/1290776. https://www.osti.gov/servlets/purl/1290776. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1290776,
title = {Materials Data on HgTe(HO)7 by Materials Project},
author = {The Materials Project},
abstractNote = {HgH5TeO6H2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one HgH5TeO6 ribbon oriented in the (0, 1, 1) direction. In the HgH5TeO6 ribbon, Hg1+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.18 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Hg1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.},
doi = {10.17188/1290776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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