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Title: Materials Data on K2TiS3 by Materials Project

Abstract

K2TiS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.65 Å. Ti4+ is bonded to five S2- atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.22–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ti4+ atom. In the second S2- site, S2- is bonded to four equivalent K1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SK4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 31–48°.

Publication Date:
Other Number(s):
mp-28766
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; K2TiS3; K-S-Ti
OSTI Identifier:
1202822
DOI:
10.17188/1202822

Citation Formats

The Materials Project. Materials Data on K2TiS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202822.
The Materials Project. Materials Data on K2TiS3 by Materials Project. United States. doi:10.17188/1202822.
The Materials Project. 2020. "Materials Data on K2TiS3 by Materials Project". United States. doi:10.17188/1202822. https://www.osti.gov/servlets/purl/1202822. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202822,
title = {Materials Data on K2TiS3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2TiS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.65 Å. Ti4+ is bonded to five S2- atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.22–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ti4+ atom. In the second S2- site, S2- is bonded to four equivalent K1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SK4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 31–48°.},
doi = {10.17188/1202822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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