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Title: Materials Data on K2Ag4S3 by Materials Project

Abstract

K2Ag4S3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of K–S bond distances ranging from 3.35–3.39 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of K–S bond distances ranging from 3.17–3.41 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.57 Å) and one longer (2.63 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.49 Å) and one longer (2.71 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.55 Å)more » and two longer (2.73 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.52 Å) and two longer (2.75 Å) Ag–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four K1+ and three Ag1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five K1+ and three Ag1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-7494
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; K2Ag4S3; Ag-K-S
OSTI Identifier:
1288495
DOI:
https://doi.org/10.17188/1288495

Citation Formats

The Materials Project. Materials Data on K2Ag4S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288495.
The Materials Project. Materials Data on K2Ag4S3 by Materials Project. United States. doi:https://doi.org/10.17188/1288495
The Materials Project. 2020. "Materials Data on K2Ag4S3 by Materials Project". United States. doi:https://doi.org/10.17188/1288495. https://www.osti.gov/servlets/purl/1288495. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1288495,
title = {Materials Data on K2Ag4S3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Ag4S3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of K–S bond distances ranging from 3.35–3.39 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of K–S bond distances ranging from 3.17–3.41 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.57 Å) and one longer (2.63 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.49 Å) and one longer (2.71 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.55 Å) and two longer (2.73 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.52 Å) and two longer (2.75 Å) Ag–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four K1+ and three Ag1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five K1+ and three Ag1+ atoms.},
doi = {10.17188/1288495},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}