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Title: Materials Data on KSnAsS5 by Materials Project

Abstract

KSnAsS5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.75 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.72 Å. As5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.34 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded to two equivalent K1+, one Sn4+, and one As5+ atom to form a mixture of distorted edge and corner-sharing SK2SnAs trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As5+ and one S2- atom.

Publication Date:
Other Number(s):
mp-554119
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; KSnAsS5; As-K-S-Sn
OSTI Identifier:
1267749
DOI:
10.17188/1267749

Citation Formats

The Materials Project. Materials Data on KSnAsS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267749.
The Materials Project. Materials Data on KSnAsS5 by Materials Project. United States. doi:10.17188/1267749.
The Materials Project. 2020. "Materials Data on KSnAsS5 by Materials Project". United States. doi:10.17188/1267749. https://www.osti.gov/servlets/purl/1267749. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267749,
title = {Materials Data on KSnAsS5 by Materials Project},
author = {The Materials Project},
abstractNote = {KSnAsS5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.75 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.72 Å. As5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.34 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded to two equivalent K1+, one Sn4+, and one As5+ atom to form a mixture of distorted edge and corner-sharing SK2SnAs trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As5+ and one S2- atom.},
doi = {10.17188/1267749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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