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Title: Materials Data on KSnS2 by Materials Project

Abstract

KSnS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form distorted KS6 pentagonal pyramids that share corners with nine equivalent SnS6 octahedra, edges with three equivalent SnS6 octahedra, edges with six equivalent KS6 pentagonal pyramids, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are three shorter (3.22 Å) and three longer (3.24 Å) K–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with nine equivalent KS6 pentagonal pyramids, edges with six equivalent SnS6 octahedra, edges with three equivalent KS6 pentagonal pyramids, and a faceface with one KS6 pentagonal pyramid. There are three shorter (2.76 Å) and three longer (2.77 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture of distorted edge, face, and corner-sharing SK3Sn3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–42°. In the second S2- site, S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture ofmore » edge, face, and corner-sharing SK3Sn3 octahedra.« less

Publication Date:
Other Number(s):
mp-7794
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; KSnS2; K-S-Sn
OSTI Identifier:
1306369
DOI:
10.17188/1306369

Citation Formats

The Materials Project. Materials Data on KSnS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306369.
The Materials Project. Materials Data on KSnS2 by Materials Project. United States. doi:10.17188/1306369.
The Materials Project. 2020. "Materials Data on KSnS2 by Materials Project". United States. doi:10.17188/1306369. https://www.osti.gov/servlets/purl/1306369. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1306369,
title = {Materials Data on KSnS2 by Materials Project},
author = {The Materials Project},
abstractNote = {KSnS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form distorted KS6 pentagonal pyramids that share corners with nine equivalent SnS6 octahedra, edges with three equivalent SnS6 octahedra, edges with six equivalent KS6 pentagonal pyramids, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are three shorter (3.22 Å) and three longer (3.24 Å) K–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with nine equivalent KS6 pentagonal pyramids, edges with six equivalent SnS6 octahedra, edges with three equivalent KS6 pentagonal pyramids, and a faceface with one KS6 pentagonal pyramid. There are three shorter (2.76 Å) and three longer (2.77 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture of distorted edge, face, and corner-sharing SK3Sn3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–42°. In the second S2- site, S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture of edge, face, and corner-sharing SK3Sn3 octahedra.},
doi = {10.17188/1306369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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