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Title: Materials Data on K(V3S4)2 by Materials Project

Abstract

K(V3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.10 Å. V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent V+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1224064
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; K(V3S4)2; K-S-V
OSTI Identifier:
1732980
DOI:
https://doi.org/10.17188/1732980

Citation Formats

The Materials Project. Materials Data on K(V3S4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732980.
The Materials Project. Materials Data on K(V3S4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732980
The Materials Project. 2019. "Materials Data on K(V3S4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732980. https://www.osti.gov/servlets/purl/1732980. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1732980,
title = {Materials Data on K(V3S4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K(V3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.10 Å. V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent V+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.},
doi = {10.17188/1732980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}