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Title: Materials Data on Cr2AgS4 by Materials Project

Abstract

Cr2AgS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with four equivalent AgS7 pentagonal bipyramids, edges with six CrS6 octahedra, and an edgeedge with one AgS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with four equivalent AgS7 pentagonal bipyramids, edges with four CrS6 octahedra, and edges with four equivalent AgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cr–S bond distances ranging from 2.35–2.47 Å. Ag1+ is bonded to seven S2- atoms to form distorted AgS7 pentagonal bipyramids that share corners with eight CrS6 octahedra, edges with five CrS6 octahedra, edges with two equivalent AgS7 pentagonal bipyramids, and faces with two equivalent AgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Ag–Smore » bond distances ranging from 2.72–2.82 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cr+3.50+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+3.50+ and two equivalent Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+3.50+ and two equivalent Ag1+ atoms.« less

Publication Date:
Other Number(s):
mp-1232346
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; Cr2AgS4; Ag-Cr-S
OSTI Identifier:
1757245
DOI:
https://doi.org/10.17188/1757245

Citation Formats

The Materials Project. Materials Data on Cr2AgS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757245.
The Materials Project. Materials Data on Cr2AgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1757245
The Materials Project. 2020. "Materials Data on Cr2AgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1757245. https://www.osti.gov/servlets/purl/1757245. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757245,
title = {Materials Data on Cr2AgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2AgS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with four equivalent AgS7 pentagonal bipyramids, edges with six CrS6 octahedra, and an edgeedge with one AgS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with four equivalent AgS7 pentagonal bipyramids, edges with four CrS6 octahedra, and edges with four equivalent AgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cr–S bond distances ranging from 2.35–2.47 Å. Ag1+ is bonded to seven S2- atoms to form distorted AgS7 pentagonal bipyramids that share corners with eight CrS6 octahedra, edges with five CrS6 octahedra, edges with two equivalent AgS7 pentagonal bipyramids, and faces with two equivalent AgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Ag–S bond distances ranging from 2.72–2.82 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cr+3.50+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+3.50+ and two equivalent Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+3.50+ and two equivalent Ag1+ atoms.},
doi = {10.17188/1757245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}