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Title: Materials Data on Cs2SiS3 by Materials Project

Abstract

Cs2SiS3 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 to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four CsS7 pentagonal bipyramids, corners with three equivalent SiS4 tetrahedra, edges with eight CsS7 pentagonal bipyramids, edges with three equivalent SiS4 tetrahedra, and faces with two equivalent CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.50–3.73 Å. In the second Cs1+ site, Cs1+ is bonded to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four CsS7 pentagonal bipyramids, corners with five equivalent SiS4 tetrahedra, edges with eight CsS7 pentagonal bipyramids, edges with two equivalent SiS4 tetrahedra, and faces with two equivalent CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.53–4.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with eight CsS7 pentagonal bipyramids, edges with five CsS7 pentagonal bipyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.09–2.22 Å. There are three inequivalent S2- sites. In the first S2-more » site, S2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Si4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SCs5Si octahedra. The corner-sharing octahedral tilt angles are 18°.« less

Publication Date:
Other Number(s):
mp-1103520
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; Cs2SiS3; Cs-S-Si
OSTI Identifier:
1747128
DOI:
https://doi.org/10.17188/1747128

Citation Formats

The Materials Project. Materials Data on Cs2SiS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747128.
The Materials Project. Materials Data on Cs2SiS3 by Materials Project. United States. doi:https://doi.org/10.17188/1747128
The Materials Project. 2020. "Materials Data on Cs2SiS3 by Materials Project". United States. doi:https://doi.org/10.17188/1747128. https://www.osti.gov/servlets/purl/1747128. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1747128,
title = {Materials Data on Cs2SiS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2SiS3 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 to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four CsS7 pentagonal bipyramids, corners with three equivalent SiS4 tetrahedra, edges with eight CsS7 pentagonal bipyramids, edges with three equivalent SiS4 tetrahedra, and faces with two equivalent CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.50–3.73 Å. In the second Cs1+ site, Cs1+ is bonded to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four CsS7 pentagonal bipyramids, corners with five equivalent SiS4 tetrahedra, edges with eight CsS7 pentagonal bipyramids, edges with two equivalent SiS4 tetrahedra, and faces with two equivalent CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.53–4.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with eight CsS7 pentagonal bipyramids, edges with five CsS7 pentagonal bipyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.09–2.22 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Si4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SCs5Si octahedra. The corner-sharing octahedral tilt angles are 18°.},
doi = {10.17188/1747128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}