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Title: Materials Data on K3TaS4 by Materials Project

Abstract

K3TaS4 crystallizes in the orthorhombic Pnma 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 3.25–3.69 Å. In the second 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 3.17–3.78 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the second S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form edge-sharing SK5Ta octahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-18148
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; K3TaS4; K-S-Ta
OSTI Identifier:
1192930
DOI:
https://doi.org/10.17188/1192930

Citation Formats

The Materials Project. Materials Data on K3TaS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192930.
The Materials Project. Materials Data on K3TaS4 by Materials Project. United States. doi:https://doi.org/10.17188/1192930
The Materials Project. 2020. "Materials Data on K3TaS4 by Materials Project". United States. doi:https://doi.org/10.17188/1192930. https://www.osti.gov/servlets/purl/1192930. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192930,
title = {Materials Data on K3TaS4 by Materials Project},
author = {The Materials Project},
abstractNote = {K3TaS4 crystallizes in the orthorhombic Pnma 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 3.25–3.69 Å. In the second 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 3.17–3.78 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the second S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form edge-sharing SK5Ta octahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom.},
doi = {10.17188/1192930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}