U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThH2(SO4)3 by Materials Project
Abstract
ThH2(SO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1204445
- 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; ThH2(SO4)3; H-O-S-Th
- OSTI Identifier:
- 1656393
- DOI:
- https://doi.org/10.17188/1656393
Citation Formats
The Materials Project. Materials Data on ThH2(SO4)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1656393.
The Materials Project. Materials Data on ThH2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1656393
The Materials Project. 2019.
"Materials Data on ThH2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1656393. https://www.osti.gov/servlets/purl/1656393. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1656393,
title = {Materials Data on ThH2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {ThH2(SO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom.},
doi = {10.17188/1656393},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}