U.S. Department of EnergyOffice of Scientific and Technical Information
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 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 0.99 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. 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 octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the third Te site, Te is bonded in a 4-coordinate geometrymore »
- Publication Date:
- Other Number(s):
- mp-625856
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; H-O-Te; TeHO3
- OSTI Identifier:
- 1278486
- DOI:
- https://doi.org/10.17188/1278486
Citation Formats
Materials Data on TeHO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278486.
Materials Data on TeHO3 by Materials Project. United States. doi:https://doi.org/10.17188/1278486
2020.
"Materials Data on TeHO3 by Materials Project". United States. doi:https://doi.org/10.17188/1278486. https://www.osti.gov/servlets/purl/1278486. Pub date:Thu Apr 30 20:00:00 EDT 2020
@article{osti_1278486,
title = {Materials Data on TeHO3 by Materials Project},
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 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 0.99 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. 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 octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the third Te site, Te is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.95–2.21 Å. In the fourth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.95–2.17 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. 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 bent 120 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a distorted 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 bent 150 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Te atoms.},
doi = {10.17188/1278486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}