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Title: Materials Data on CsTiF4 by Materials Project

Abstract

CsTiF4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.06–3.36 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.93 Å) and four longer (2.03 Å) Ti–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504701
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; CsTiF4; Cs-F-Ti
OSTI Identifier:
1183910
DOI:
10.17188/1183910

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsTiF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1183910.
Persson, Kristin, & Project, Materials. Materials Data on CsTiF4 by Materials Project. United States. doi:10.17188/1183910.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsTiF4 by Materials Project". United States. doi:10.17188/1183910. https://www.osti.gov/servlets/purl/1183910. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1183910,
title = {Materials Data on CsTiF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsTiF4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.06–3.36 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.93 Å) and four longer (2.03 Å) Ti–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti3+ atom.},
doi = {10.17188/1183910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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