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Title: Materials Data on CsTiNiOF5 by Materials Project

Abstract

CsTiNiOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (3.13 Å) and one longer (3.20 Å) Cs–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra and corners with four equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. Both Ti–O bond lengths are 1.87 Å. All Ti–F bond lengths are 1.95 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-41473
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; CsTiNiOF5; Cs-F-Ni-O-Ti
OSTI Identifier:
1207891
DOI:
https://doi.org/10.17188/1207891

Citation Formats

The Materials Project. Materials Data on CsTiNiOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207891.
The Materials Project. Materials Data on CsTiNiOF5 by Materials Project. United States. doi:https://doi.org/10.17188/1207891
The Materials Project. 2020. "Materials Data on CsTiNiOF5 by Materials Project". United States. doi:https://doi.org/10.17188/1207891. https://www.osti.gov/servlets/purl/1207891. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1207891,
title = {Materials Data on CsTiNiOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTiNiOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (3.13 Å) and one longer (3.20 Å) Cs–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra and corners with four equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. Both Ti–O bond lengths are 1.87 Å. All Ti–F bond lengths are 1.95 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms.},
doi = {10.17188/1207891},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}