Title: Materials Data on KTiS2 by Materials Project

Abstract

KTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.10 Å) and three longer (3.15 Å) K–S bond lengths. Ti3+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+ and three equivalent Ti3+ atoms to form distorted edge-sharing SK3Ti3 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Ti3+ atoms.

Publication Date:
Other Number(s):
mp-1018072
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; crystal structure; K-S-Ti; KTiS2
OSTI Identifier:
1350247
DOI:
https://doi.org/10.17188/1350247

Citation Formats

Materials Data on KTiS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350247.
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Materials Data on KTiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1350247
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2020. "Materials Data on KTiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1350247. https://www.osti.gov/servlets/purl/1350247. Pub date:Wed Jul 15 20:00:00 EDT 2020
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@article{osti_1350247,
title = {Materials Data on KTiS2 by Materials Project},
abstractNote = {KTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.10 Å) and three longer (3.15 Å) K–S bond lengths. Ti3+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+ and three equivalent Ti3+ atoms to form distorted edge-sharing SK3Ti3 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Ti3+ atoms.},
doi = {10.17188/1350247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1350247
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