skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CsTi2Cl7 by Materials Project

Abstract

CsTi2Cl7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.88 Å. Ti3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.31–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti3+ atom.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1262678
Report Number(s):
mp-505663
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CsTi2Cl7; Cl-Cs-Ti

Citation Formats

The Materials Project. Materials Data on CsTi2Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262678.
The Materials Project. Materials Data on CsTi2Cl7 by Materials Project. United States. https://doi.org/10.17188/1262678
The Materials Project. 2020. "Materials Data on CsTi2Cl7 by Materials Project". United States. https://doi.org/10.17188/1262678. https://www.osti.gov/servlets/purl/1262678.
@article{osti_1262678,
title = {Materials Data on CsTi2Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTi2Cl7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.88 Å. Ti3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.31–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti3+ atom.},
doi = {10.17188/1262678},
url = {https://www.osti.gov/biblio/1262678}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}