Materials Data on Cs3H(SeO4)2 by Materials Project
Cs3H(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (3.14 Å) and four longer (3.23 Å) Cs–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ 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:
- 1199843
- Report Number(s):
- mp-23980
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Cs3H(SeO4)2 by Materials Project
Materials Data on Cs3H(SeO4)2 by Materials Project