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Title: Materials Data on Cs3Ti2Cl9 by Materials Project

Abstract

Cs3Ti2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent TiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent TiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–Cl bond distances ranging from 3.68–3.93 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent TiCl6 octahedra. There are six shorter (3.67 Å) and six longer (3.77 Å) Cs–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one TiCl6 octahedra. There are three shorter (2.37 Å) and three longer (2.52 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Ti3+ atoms. Inmore » the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti3+ atom.« less

Publication Date:
Other Number(s):
mp-569484
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; Cs3Ti2Cl9; Cl-Cs-Ti
OSTI Identifier:
1275119
DOI:
10.17188/1275119

Citation Formats

The Materials Project. Materials Data on Cs3Ti2Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275119.
The Materials Project. Materials Data on Cs3Ti2Cl9 by Materials Project. United States. doi:10.17188/1275119.
The Materials Project. 2020. "Materials Data on Cs3Ti2Cl9 by Materials Project". United States. doi:10.17188/1275119. https://www.osti.gov/servlets/purl/1275119. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1275119,
title = {Materials Data on Cs3Ti2Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Ti2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent TiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent TiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–Cl bond distances ranging from 3.68–3.93 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent TiCl6 octahedra. There are six shorter (3.67 Å) and six longer (3.77 Å) Cs–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one TiCl6 octahedra. There are three shorter (2.37 Å) and three longer (2.52 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti3+ atom.},
doi = {10.17188/1275119},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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