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Title: Materials Data on K2S by Materials Project

Abstract

K2S crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five equivalent S2- atoms to form distorted KS5 trigonal bipyramids that share corners with twelve equivalent KS6 octahedra, corners with eight equivalent KS5 trigonal bipyramids, edges with six equivalent KS5 trigonal bipyramids, and faces with six equivalent KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of K–S bond distances ranging from 3.06–3.65 Å. In the second K1+ site, K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with twelve equivalent KS6 octahedra, corners with twelve equivalent KS5 trigonal bipyramids, edges with six equivalent KS6 octahedra, faces with two equivalent KS6 octahedra, and faces with six equivalent KS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are four shorter (3.56 Å) and two longer (3.58 Å) K–S bond lengths. S2- is bonded in a 3-coordinate geometry to eleven K1+ atoms.

Publication Date:
Other Number(s):
mp-559278
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; K2S; K-S
OSTI Identifier:
1270757
DOI:
10.17188/1270757

Citation Formats

The Materials Project. Materials Data on K2S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270757.
The Materials Project. Materials Data on K2S by Materials Project. United States. doi:10.17188/1270757.
The Materials Project. 2020. "Materials Data on K2S by Materials Project". United States. doi:10.17188/1270757. https://www.osti.gov/servlets/purl/1270757. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1270757,
title = {Materials Data on K2S by Materials Project},
author = {The Materials Project},
abstractNote = {K2S crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five equivalent S2- atoms to form distorted KS5 trigonal bipyramids that share corners with twelve equivalent KS6 octahedra, corners with eight equivalent KS5 trigonal bipyramids, edges with six equivalent KS5 trigonal bipyramids, and faces with six equivalent KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of K–S bond distances ranging from 3.06–3.65 Å. In the second K1+ site, K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with twelve equivalent KS6 octahedra, corners with twelve equivalent KS5 trigonal bipyramids, edges with six equivalent KS6 octahedra, faces with two equivalent KS6 octahedra, and faces with six equivalent KS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are four shorter (3.56 Å) and two longer (3.58 Å) K–S bond lengths. S2- is bonded in a 3-coordinate geometry to eleven K1+ atoms.},
doi = {10.17188/1270757},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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