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Title: Materials Data on CsTi2(OF)3 by Materials Project

Abstract

CsTi2(OF)3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (3.04 Å) and two longer (3.16 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to four O2- and two equivalent F1- atoms to form distorted CsO4F2 octahedra that share corners with twelve equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two shorter (3.21 Å) and two longer (3.47 Å) Cs–O bond lengths. Both Cs–F bond lengths are 3.06 Å. Ti4+ is bonded to three O2- and three F1- atoms to form TiO3F3 octahedra that share corners with three equivalent CsO4F2 octahedra and corners with six equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 25–70°. There is one shorter (1.84 Å) and two longer (1.89 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In themore » second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. The F–Cs bond length is 3.06 Å. Both F–Ti bond lengths are 2.02 Å. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1225859
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; CsTi2(OF)3; Cs-F-O-Ti
OSTI Identifier:
1679226
DOI:
https://doi.org/10.17188/1679226

Citation Formats

The Materials Project. Materials Data on CsTi2(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679226.
The Materials Project. Materials Data on CsTi2(OF)3 by Materials Project. United States. doi:https://doi.org/10.17188/1679226
The Materials Project. 2020. "Materials Data on CsTi2(OF)3 by Materials Project". United States. doi:https://doi.org/10.17188/1679226. https://www.osti.gov/servlets/purl/1679226. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1679226,
title = {Materials Data on CsTi2(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTi2(OF)3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (3.04 Å) and two longer (3.16 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to four O2- and two equivalent F1- atoms to form distorted CsO4F2 octahedra that share corners with twelve equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two shorter (3.21 Å) and two longer (3.47 Å) Cs–O bond lengths. Both Cs–F bond lengths are 3.06 Å. Ti4+ is bonded to three O2- and three F1- atoms to form TiO3F3 octahedra that share corners with three equivalent CsO4F2 octahedra and corners with six equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 25–70°. There is one shorter (1.84 Å) and two longer (1.89 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. The F–Cs bond length is 3.06 Å. Both F–Ti bond lengths are 2.02 Å. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1679226},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}