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Title: Materials Data on Ba3(CrS3)2 by Materials Project

Abstract

Ba3(CrS3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with two equivalent CrS6 octahedra, corners with two equivalent CrS6 pentagonal pyramids, edges with four equivalent BaS8 hexagonal bipyramids, edges with three equivalent CrS6 pentagonal pyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.21–3.29 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent BaS8 hexagonal bipyramids, faces with six equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 pentagonal pyramids. All Cr–S bond lengths are 2.44 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form distorted CrS6 pentagonal pyramids that share corners with six equivalent BaS8 hexagonal bipyramids, edges with nine equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. All Cr–S bond lengths are 2.50 Å. S2- ismore » bonded to four equivalent Ba2+ and two Cr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.« less

Authors:
Publication Date:
Other Number(s):
mp-30904
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba3(CrS3)2; Ba-Cr-S
OSTI Identifier:
1205252
DOI:
https://doi.org/10.17188/1205252

Citation Formats

The Materials Project. Materials Data on Ba3(CrS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205252.
The Materials Project. Materials Data on Ba3(CrS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1205252
The Materials Project. 2020. "Materials Data on Ba3(CrS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1205252. https://www.osti.gov/servlets/purl/1205252. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1205252,
title = {Materials Data on Ba3(CrS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(CrS3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with two equivalent CrS6 octahedra, corners with two equivalent CrS6 pentagonal pyramids, edges with four equivalent BaS8 hexagonal bipyramids, edges with three equivalent CrS6 pentagonal pyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.21–3.29 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent BaS8 hexagonal bipyramids, faces with six equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 pentagonal pyramids. All Cr–S bond lengths are 2.44 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form distorted CrS6 pentagonal pyramids that share corners with six equivalent BaS8 hexagonal bipyramids, edges with nine equivalent BaS8 hexagonal bipyramids, and faces with two equivalent CrS6 octahedra. All Cr–S bond lengths are 2.50 Å. S2- is bonded to four equivalent Ba2+ and two Cr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.},
doi = {10.17188/1205252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}