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Title: Materials Data on KTiCl3 by Materials Project

Abstract

KTiCl3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.80 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Cl1- atoms to form face-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.55 Å) Ti–Cl bond lengths. In the third Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ti–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.

Publication Date:
Other Number(s):
mp-568270
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; KTiCl3; Cl-K-Ti
OSTI Identifier:
1274337
DOI:
https://doi.org/10.17188/1274337

Citation Formats

The Materials Project. Materials Data on KTiCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274337.
The Materials Project. Materials Data on KTiCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1274337
The Materials Project. 2020. "Materials Data on KTiCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1274337. https://www.osti.gov/servlets/purl/1274337. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274337,
title = {Materials Data on KTiCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {KTiCl3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.80 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Cl1- atoms to form face-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.55 Å) Ti–Cl bond lengths. In the third Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ti–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.},
doi = {10.17188/1274337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}