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Title: Materials Data on Cs2PtS6(O3F)6 by Materials Project

Abstract

Cs2PtS6(O3F)6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are three shorter (3.11 Å) and three longer (3.30 Å) Cs–O bond lengths. All Cs–F bond lengths are 3.56 Å. Pt4+ is bonded to six equivalent O2- atoms to form distorted PtO6 pentagonal pyramids that share corners with six equivalent SO3F tetrahedra. All Pt–O bond lengths are 2.06 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share a cornercorner with one PtO6 pentagonal pyramid. There is two shorter (1.43 Å) and one longer (1.52 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pt4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.

Publication Date:
Other Number(s):
mp-622197
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2PtS6(O3F)6; Cs-F-O-Pt-S
OSTI Identifier:
1278105
DOI:
10.17188/1278105

Citation Formats

The Materials Project. Materials Data on Cs2PtS6(O3F)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278105.
The Materials Project. Materials Data on Cs2PtS6(O3F)6 by Materials Project. United States. doi:10.17188/1278105.
The Materials Project. 2020. "Materials Data on Cs2PtS6(O3F)6 by Materials Project". United States. doi:10.17188/1278105. https://www.osti.gov/servlets/purl/1278105. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1278105,
title = {Materials Data on Cs2PtS6(O3F)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2PtS6(O3F)6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are three shorter (3.11 Å) and three longer (3.30 Å) Cs–O bond lengths. All Cs–F bond lengths are 3.56 Å. Pt4+ is bonded to six equivalent O2- atoms to form distorted PtO6 pentagonal pyramids that share corners with six equivalent SO3F tetrahedra. All Pt–O bond lengths are 2.06 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share a cornercorner with one PtO6 pentagonal pyramid. There is two shorter (1.43 Å) and one longer (1.52 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pt4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.},
doi = {10.17188/1278105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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