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Title: Materials Data on Cs2TiOF5 by Materials Project

Abstract

Cs2TiOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to one O and four F atoms. The Cs–O bond length is 3.01 Å. There are two shorter (3.00 Å) and two longer (3.12 Å) Cs–F bond lengths. Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–F bond distances ranging from 1.86–2.03 Å. O is bonded in an L-shaped geometry to two equivalent Cs atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Ti atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Ti atom. In the third F site, F is bonded in a linear geometry to two equivalent Ti atoms.

Authors:
Publication Date:
Other Number(s):
mp-1188571
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; Cs2TiOF5; Cs-F-O-Ti
OSTI Identifier:
1708007
DOI:
https://doi.org/10.17188/1708007

Citation Formats

The Materials Project. Materials Data on Cs2TiOF5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708007.
The Materials Project. Materials Data on Cs2TiOF5 by Materials Project. United States. doi:https://doi.org/10.17188/1708007
The Materials Project. 2019. "Materials Data on Cs2TiOF5 by Materials Project". United States. doi:https://doi.org/10.17188/1708007. https://www.osti.gov/servlets/purl/1708007. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1708007,
title = {Materials Data on Cs2TiOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2TiOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to one O and four F atoms. The Cs–O bond length is 3.01 Å. There are two shorter (3.00 Å) and two longer (3.12 Å) Cs–F bond lengths. Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–F bond distances ranging from 1.86–2.03 Å. O is bonded in an L-shaped geometry to two equivalent Cs atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Ti atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Ti atom. In the third F site, F is bonded in a linear geometry to two equivalent Ti atoms.},
doi = {10.17188/1708007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}