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Title: Materials Data on CsCr5S8 by Materials Project

Abstract

CsCr5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (3.22 Å) and two longer (3.29 Å) Cs–S bond lengths. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.39 Å) and four longer (2.45 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.33–2.53 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.57 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second S2- site,more » S2- is bonded to one Cs1+ and three Cr3+ atoms to form distorted SCsCr3 trigonal pyramids that share corners with four equivalent SCr5 trigonal bipyramids, corners with four equivalent SCsCr3 trigonal pyramids, and an edgeedge with one SCr5 trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Cr3+ atoms. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with four equivalent SCsCr3 trigonal pyramids, edges with four equivalent SCr5 trigonal bipyramids, and an edgeedge with one SCsCr3 trigonal pyramid.« less

Publication Date:
Other Number(s):
mp-1021518
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; CsCr5S8; Cr-Cs-S
OSTI Identifier:
1351500
DOI:
10.17188/1351500

Citation Formats

The Materials Project. Materials Data on CsCr5S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351500.
The Materials Project. Materials Data on CsCr5S8 by Materials Project. United States. doi:10.17188/1351500.
The Materials Project. 2020. "Materials Data on CsCr5S8 by Materials Project". United States. doi:10.17188/1351500. https://www.osti.gov/servlets/purl/1351500. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1351500,
title = {Materials Data on CsCr5S8 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCr5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (3.22 Å) and two longer (3.29 Å) Cs–S bond lengths. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.39 Å) and four longer (2.45 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.33–2.53 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.57 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second S2- site, S2- is bonded to one Cs1+ and three Cr3+ atoms to form distorted SCsCr3 trigonal pyramids that share corners with four equivalent SCr5 trigonal bipyramids, corners with four equivalent SCsCr3 trigonal pyramids, and an edgeedge with one SCr5 trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Cr3+ atoms. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with four equivalent SCsCr3 trigonal pyramids, edges with four equivalent SCr5 trigonal bipyramids, and an edgeedge with one SCsCr3 trigonal pyramid.},
doi = {10.17188/1351500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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