Materials Data on CsTiH24(SO10)2 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1747770
- Report Number(s):
- mp-1182688
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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