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Title: Materials Data on CsTi2I7 by Materials Project

Abstract

CsTi2I7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra and edges with six equivalent TiI4 tetrahedra. There are six shorter (4.41 Å) and six longer (4.52 Å) Cs–I bond lengths. Ti3+ is bonded to four I1- atoms to form TiI4 tetrahedra that share a cornercorner with one TiI4 tetrahedra and edges with three equivalent CsI12 cuboctahedra. There are three shorter (2.62 Å) and one longer (2.67 Å) Ti–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ti3+ atom. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Ti3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-30951
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; CsTi2I7; Cs-I-Ti
OSTI Identifier:
1205291
DOI:
https://doi.org/10.17188/1205291

Citation Formats

The Materials Project. Materials Data on CsTi2I7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205291.
The Materials Project. Materials Data on CsTi2I7 by Materials Project. United States. doi:https://doi.org/10.17188/1205291
The Materials Project. 2020. "Materials Data on CsTi2I7 by Materials Project". United States. doi:https://doi.org/10.17188/1205291. https://www.osti.gov/servlets/purl/1205291. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1205291,
title = {Materials Data on CsTi2I7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTi2I7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra and edges with six equivalent TiI4 tetrahedra. There are six shorter (4.41 Å) and six longer (4.52 Å) Cs–I bond lengths. Ti3+ is bonded to four I1- atoms to form TiI4 tetrahedra that share a cornercorner with one TiI4 tetrahedra and edges with three equivalent CsI12 cuboctahedra. There are three shorter (2.62 Å) and one longer (2.67 Å) Ti–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ti3+ atom. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Ti3+ atoms.},
doi = {10.17188/1205291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}