U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TeHO3 by Materials Project
Abstract
HTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 seventh 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 eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-625913
- 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; TeHO3; H-O-Te
- OSTI Identifier:
- 1278509
- DOI:
- https://doi.org/10.17188/1278509
Citation Formats
The Materials Project. Materials Data on TeHO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278509.
The Materials Project. Materials Data on TeHO3 by Materials Project. United States. doi:https://doi.org/10.17188/1278509
The Materials Project. 2020.
"Materials Data on TeHO3 by Materials Project". United States. doi:https://doi.org/10.17188/1278509. https://www.osti.gov/servlets/purl/1278509. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278509,
title = {Materials Data on TeHO3 by Materials Project},
author = {The Materials Project},
abstractNote = {HTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 seventh 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 eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eight inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the fifth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.90–2.59 Å. In the sixth 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 1.98–2.43 Å. In the seventh 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 1.97–2.42 Å. In the eighth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. There are twenty-four 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 bent 120 degrees geometry to two Te atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms.},
doi = {10.17188/1278509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.