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Title: Materials Data on K3SbS4 by Materials Project

Abstract

K3SbS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.79 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 pentagonal pyramids that share corners with seven equivalent KS6 pentagonal pyramids, corners with two equivalent SbS4 tetrahedra, edges with three equivalent KS6 pentagonal pyramids, and edges with two equivalent SbS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.25–3.42 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with four equivalent KS6 pentagonal pyramids and edges with four equivalent KS6 pentagonal pyramids. There are two shorter (2.37 Å) and two longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four K1+ and one Sb5+ atom to form distorted corner-sharing SK4Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Sb5+ atom. In the third S2- site, S2-more » is bonded in a 5-coordinate geometry to five K1+ and one Sb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-9781
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; K3SbS4; K-S-Sb
OSTI Identifier:
1315829
DOI:
https://doi.org/10.17188/1315829

Citation Formats

The Materials Project. Materials Data on K3SbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1315829.
The Materials Project. Materials Data on K3SbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1315829
The Materials Project. 2020. "Materials Data on K3SbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1315829. https://www.osti.gov/servlets/purl/1315829. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1315829,
title = {Materials Data on K3SbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {K3SbS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.79 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 pentagonal pyramids that share corners with seven equivalent KS6 pentagonal pyramids, corners with two equivalent SbS4 tetrahedra, edges with three equivalent KS6 pentagonal pyramids, and edges with two equivalent SbS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.25–3.42 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with four equivalent KS6 pentagonal pyramids and edges with four equivalent KS6 pentagonal pyramids. There are two shorter (2.37 Å) and two longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four K1+ and one Sb5+ atom to form distorted corner-sharing SK4Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five K1+ and one Sb5+ atom.},
doi = {10.17188/1315829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}