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Title: Materials Data on CsTi2Cl7 by Materials Project

Abstract

CsTi2Cl7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with six equivalent TiCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with four equivalent TiCl6 octahedra, and faces with two equivalent TiCl6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.91 Å. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, a cornercorner with one TiCl6 octahedra, edges with two equivalent CsCl12 cuboctahedra, edges with two equivalent TiCl6 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–Cl bond distances ranging from 2.28–2.51 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in amore » distorted L-shaped geometry to one Cs1+ and two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1189107
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsTi2Cl7; Cl-Cs-Ti
OSTI Identifier:
1753274
DOI:
https://doi.org/10.17188/1753274

Citation Formats

The Materials Project. Materials Data on CsTi2Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753274.
The Materials Project. Materials Data on CsTi2Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1753274
The Materials Project. 2020. "Materials Data on CsTi2Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1753274. https://www.osti.gov/servlets/purl/1753274. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753274,
title = {Materials Data on CsTi2Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTi2Cl7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with six equivalent TiCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with four equivalent TiCl6 octahedra, and faces with two equivalent TiCl6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.91 Å. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, a cornercorner with one TiCl6 octahedra, edges with two equivalent CsCl12 cuboctahedra, edges with two equivalent TiCl6 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–Cl bond distances ranging from 2.28–2.51 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms.},
doi = {10.17188/1753274},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}