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Title: Materials Data on CrAgS2 by Materials Project

Abstract

AgCrS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.45 Å) Cr–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.72 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted corner-sharing SCr3Ag trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-4182
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; CrAgS2; Ag-Cr-S
OSTI Identifier:
1207929
DOI:
https://doi.org/10.17188/1207929

Citation Formats

The Materials Project. Materials Data on CrAgS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207929.
The Materials Project. Materials Data on CrAgS2 by Materials Project. United States. doi:https://doi.org/10.17188/1207929
The Materials Project. 2020. "Materials Data on CrAgS2 by Materials Project". United States. doi:https://doi.org/10.17188/1207929. https://www.osti.gov/servlets/purl/1207929. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1207929,
title = {Materials Data on CrAgS2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgCrS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.45 Å) Cr–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.72 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted corner-sharing SCr3Ag trigonal pyramids.},
doi = {10.17188/1207929},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}