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Title: Materials Data on NaCrS2 by Materials Project

Abstract

NaCrS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent NaS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.87 Å) and four longer (2.89 Å) Na–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.43 Å) and four longer (2.44 Å) Cr–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Cr3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-637292
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; NaCrS2; Cr-Na-S
OSTI Identifier:
1279650
DOI:
10.17188/1279650

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaCrS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279650.
Persson, Kristin, & Project, Materials. Materials Data on NaCrS2 by Materials Project. United States. doi:10.17188/1279650.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaCrS2 by Materials Project". United States. doi:10.17188/1279650. https://www.osti.gov/servlets/purl/1279650. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1279650,
title = {Materials Data on NaCrS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCrS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent NaS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.87 Å) and four longer (2.89 Å) Na–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.43 Å) and four longer (2.44 Å) Cr–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Cr3+ atoms.},
doi = {10.17188/1279650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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