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Title: Materials Data on KSnAuS3 by Materials Project

Abstract

KAuSnS3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.65 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.22 Å) and four longer (3.66 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.54 Å) and four longer (3.67 Å) K–S bond lengths. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are four shorter (3.31 Å) and four longer (3.71 Å) K–S bond lengths. Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Au–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Sn–S bondmore » lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.49 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Au1+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.« less

Publication Date:
Other Number(s):
mp-1223460
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; KSnAuS3; Au-K-S-Sn
OSTI Identifier:
1759451
DOI:
https://doi.org/10.17188/1759451

Citation Formats

The Materials Project. Materials Data on KSnAuS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759451.
The Materials Project. Materials Data on KSnAuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1759451
The Materials Project. 2020. "Materials Data on KSnAuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1759451. https://www.osti.gov/servlets/purl/1759451. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759451,
title = {Materials Data on KSnAuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {KAuSnS3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.65 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.22 Å) and four longer (3.66 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.54 Å) and four longer (3.67 Å) K–S bond lengths. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are four shorter (3.31 Å) and four longer (3.71 Å) K–S bond lengths. Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Au–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.49 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Au1+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.},
doi = {10.17188/1759451},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}