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Title: Materials Data on CsRbSO4 by Materials Project

Abstract

CsRbSO4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six SO4 tetrahedra, and faces with two equivalent RbO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.28–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.60 Å. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.55 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six SO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are three shorter (2.80 Å) and three longer (2.81 Å) Rb–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with threemore » equivalent RbO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent RbO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, two Rb1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, three Rb1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Rb1+, and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1213079
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; CsRbSO4; Cs-O-Rb-S
OSTI Identifier:
1656113
DOI:
https://doi.org/10.17188/1656113

Citation Formats

The Materials Project. Materials Data on CsRbSO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656113.
The Materials Project. Materials Data on CsRbSO4 by Materials Project. United States. doi:https://doi.org/10.17188/1656113
The Materials Project. 2020. "Materials Data on CsRbSO4 by Materials Project". United States. doi:https://doi.org/10.17188/1656113. https://www.osti.gov/servlets/purl/1656113. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1656113,
title = {Materials Data on CsRbSO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsRbSO4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six SO4 tetrahedra, and faces with two equivalent RbO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.28–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.60 Å. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.55 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six SO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are three shorter (2.80 Å) and three longer (2.81 Å) Rb–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent RbO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent RbO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, two Rb1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, three Rb1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Rb1+, and one S6+ atom.},
doi = {10.17188/1656113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}