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Title: Materials Data on K2TeS3 by Materials Project

Abstract

K2TeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.21–3.66 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of K–S bond distances ranging from 3.20–3.35 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.37–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three K1+ and one Te4+ atom. In the second S2- site, S2- is bonded to five K1+ and one Te4+ atom to form distorted SK5Te octahedra that share corners with four equivalent SK5Te octahedra, a cornercorner with one SK4Te trigonal bipyramid, edges with two equivalent SK5Te octahedra, and edges with five equivalent SK4Te trigonalmore » bipyramids. The corner-sharing octahedra tilt angles range from 5–16°. In the third S2- site, S2- is bonded to four K1+ and one Te4+ atom to form distorted SK4Te trigonal bipyramids that share a cornercorner with one SK5Te octahedra, corners with four equivalent SK4Te trigonal bipyramids, and edges with five equivalent SK5Te octahedra. The corner-sharing octahedral tilt angles are 19°.« less

Publication Date:
Other Number(s):
mp-29692
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; K2TeS3; K-S-Te
OSTI Identifier:
1204170
DOI:
https://doi.org/10.17188/1204170

Citation Formats

The Materials Project. Materials Data on K2TeS3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1204170.
The Materials Project. Materials Data on K2TeS3 by Materials Project. United States. doi:https://doi.org/10.17188/1204170
The Materials Project. 2017. "Materials Data on K2TeS3 by Materials Project". United States. doi:https://doi.org/10.17188/1204170. https://www.osti.gov/servlets/purl/1204170. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1204170,
title = {Materials Data on K2TeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2TeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.21–3.66 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of K–S bond distances ranging from 3.20–3.35 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.37–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three K1+ and one Te4+ atom. In the second S2- site, S2- is bonded to five K1+ and one Te4+ atom to form distorted SK5Te octahedra that share corners with four equivalent SK5Te octahedra, a cornercorner with one SK4Te trigonal bipyramid, edges with two equivalent SK5Te octahedra, and edges with five equivalent SK4Te trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–16°. In the third S2- site, S2- is bonded to four K1+ and one Te4+ atom to form distorted SK4Te trigonal bipyramids that share a cornercorner with one SK5Te octahedra, corners with four equivalent SK4Te trigonal bipyramids, and edges with five equivalent SK5Te octahedra. The corner-sharing octahedral tilt angles are 19°.},
doi = {10.17188/1204170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}