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Title: Materials Data on Cr2AgS4 by Materials Project

Abstract

Cr2AgS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one AgS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent AgS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are two shorter (2.67 Å) and four longer (2.74 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr+3.50+ and two equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr+3.50+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing SCr3Ag trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1232268
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; Cr2AgS4; Ag-Cr-S
OSTI Identifier:
1663507
DOI:
https://doi.org/10.17188/1663507

Citation Formats

The Materials Project. Materials Data on Cr2AgS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663507.
The Materials Project. Materials Data on Cr2AgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1663507
The Materials Project. 2020. "Materials Data on Cr2AgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1663507. https://www.osti.gov/servlets/purl/1663507. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1663507,
title = {Materials Data on Cr2AgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2AgS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one AgS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent AgS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are two shorter (2.67 Å) and four longer (2.74 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr+3.50+ and two equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr+3.50+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing SCr3Ag trigonal pyramids.},
doi = {10.17188/1663507},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}