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Title: Materials Data on Cs3TiF7 by Materials Project

Abstract

Cs3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. There are two shorter (3.19 Å) and four longer (3.27 Å) Cs–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There is two shorter (1.89 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the third F1- site, F1- is bonded inmore » a single-bond geometry to four Cs1+ and one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-12244
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; Cs3TiF7; Cs-F-Ti
OSTI Identifier:
1188666
DOI:
https://doi.org/10.17188/1188666

Citation Formats

The Materials Project. Materials Data on Cs3TiF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188666.
The Materials Project. Materials Data on Cs3TiF7 by Materials Project. United States. doi:https://doi.org/10.17188/1188666
The Materials Project. 2020. "Materials Data on Cs3TiF7 by Materials Project". United States. doi:https://doi.org/10.17188/1188666. https://www.osti.gov/servlets/purl/1188666. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1188666,
title = {Materials Data on Cs3TiF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. There are two shorter (3.19 Å) and four longer (3.27 Å) Cs–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There is two shorter (1.89 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ti4+ atom.},
doi = {10.17188/1188666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}