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Title: Materials Data on K6Ti2S6O by Materials Project

Abstract

K6Ti2S6O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.87 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.31–3.85 Å. The K–O bond length is 3.02 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.61 Å. In the fourth K1+ site, K1+ is bonded to five S2- atoms to form KS5 trigonal bipyramids that share corners with three TiS3O tetrahedra, corners with two equivalent KS5 trigonal bipyramids, and an edgeedge with one TiS3O tetrahedra. There are a spread of K–S bond distances ranging from 3.17–3.34 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to six S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.23–3.84 Å. The K–O bond length is 2.95 Å.more » In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.72 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one TiS3O tetrahedra, a cornercorner with one KS5 trigonal bipyramid, and an edgeedge with one KS5 trigonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.25–2.28 Å. The Ti–O bond length is 1.86 Å. In the second Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one TiS3O tetrahedra and corners with two equivalent KS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.25–2.28 Å. The Ti–O bond length is 1.86 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ti4+ atom. In the fifth S2- site, S2- is bonded to five K1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SK5Ti octahedra. The corner-sharing octahedral tilt angles are 17°. In the sixth S2- site, S2- is bonded to five K1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SK5Ti octahedra. The corner-sharing octahedra tilt angles range from 11–17°. O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-558062
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; K6Ti2S6O; K-O-S-Ti
OSTI Identifier:
1270139
DOI:
https://doi.org/10.17188/1270139

Citation Formats

The Materials Project. Materials Data on K6Ti2S6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270139.
The Materials Project. Materials Data on K6Ti2S6O by Materials Project. United States. doi:https://doi.org/10.17188/1270139
The Materials Project. 2020. "Materials Data on K6Ti2S6O by Materials Project". United States. doi:https://doi.org/10.17188/1270139. https://www.osti.gov/servlets/purl/1270139. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270139,
title = {Materials Data on K6Ti2S6O by Materials Project},
author = {The Materials Project},
abstractNote = {K6Ti2S6O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.87 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.31–3.85 Å. The K–O bond length is 3.02 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.61 Å. In the fourth K1+ site, K1+ is bonded to five S2- atoms to form KS5 trigonal bipyramids that share corners with three TiS3O tetrahedra, corners with two equivalent KS5 trigonal bipyramids, and an edgeedge with one TiS3O tetrahedra. There are a spread of K–S bond distances ranging from 3.17–3.34 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to six S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.23–3.84 Å. The K–O bond length is 2.95 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.72 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one TiS3O tetrahedra, a cornercorner with one KS5 trigonal bipyramid, and an edgeedge with one KS5 trigonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.25–2.28 Å. The Ti–O bond length is 1.86 Å. In the second Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one TiS3O tetrahedra and corners with two equivalent KS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.25–2.28 Å. The Ti–O bond length is 1.86 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ti4+ atom. In the fifth S2- site, S2- is bonded to five K1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SK5Ti octahedra. The corner-sharing octahedral tilt angles are 17°. In the sixth S2- site, S2- is bonded to five K1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SK5Ti octahedra. The corner-sharing octahedra tilt angles range from 11–17°. O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ti4+ atoms.},
doi = {10.17188/1270139},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}