Materials Data on CsTiH24(SO10)2 by Materials Project
Abstract
CsTiH12(SO10)2(H2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of twenty-four dihydrogen molecules and one CsTiH12(SO10)2 framework. In the CsTiH12(SO10)2 framework, Cs1+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.02 Å. Ti3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.08 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.44 Å) and three longer (1.86 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182688
- 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; CsTiH24(SO10)2; Cs-H-O-S-Ti
- OSTI Identifier:
- 1747770
- DOI:
- https://doi.org/10.17188/1747770
Citation Formats
The Materials Project. Materials Data on CsTiH24(SO10)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1747770.
The Materials Project. Materials Data on CsTiH24(SO10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1747770
The Materials Project. 2019.
"Materials Data on CsTiH24(SO10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1747770. https://www.osti.gov/servlets/purl/1747770. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1747770,
title = {Materials Data on CsTiH24(SO10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTiH12(SO10)2(H2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of twenty-four dihydrogen molecules and one CsTiH12(SO10)2 framework. In the CsTiH12(SO10)2 framework, Cs1+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.02 Å. Ti3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.08 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.44 Å) and three longer (1.86 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and one O2- atom. The O–O bond length is 1.39 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+, one S6+, and one O2- atom.},
doi = {10.17188/1747770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}