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Title: Materials Data on CrSBr by Materials Project

Abstract

CrSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one CrSBr sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of corner and edge-sharing CrS4Br2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.39 Å) and two longer (2.42 Å) Cr–S bond lengths. Both Cr–Br bond lengths are 2.53 Å. S2- is bonded to four equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing SCr4 trigonal pyramids. Br1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-22998
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; CrSBr; Br-Cr-S
OSTI Identifier:
1199151
DOI:
https://doi.org/10.17188/1199151

Citation Formats

The Materials Project. Materials Data on CrSBr by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199151.
The Materials Project. Materials Data on CrSBr by Materials Project. United States. doi:https://doi.org/10.17188/1199151
The Materials Project. 2020. "Materials Data on CrSBr by Materials Project". United States. doi:https://doi.org/10.17188/1199151. https://www.osti.gov/servlets/purl/1199151. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1199151,
title = {Materials Data on CrSBr by Materials Project},
author = {The Materials Project},
abstractNote = {CrSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one CrSBr sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of corner and edge-sharing CrS4Br2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.39 Å) and two longer (2.42 Å) Cr–S bond lengths. Both Cr–Br bond lengths are 2.53 Å. S2- is bonded to four equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing SCr4 trigonal pyramids. Br1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.},
doi = {10.17188/1199151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}