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Title: Materials Data on Cs2KTiO2F3 by Materials Project

Abstract

Cs2KTiO2F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Cs–O bond lengths are 2.89 Å. There are a spread of Cs–F bond distances ranging from 3.06–3.49 Å. K1+ is bonded to two equivalent O2- and three F1- atoms to form distorted KO2F3 square pyramids that share corners with five equivalent TiO2F3 trigonal bipyramids. Both K–O bond lengths are 2.95 Å. There are one shorter (2.63 Å) and two longer (2.71 Å) K–F bond lengths. Ti4+ is bonded to two equivalent O2- and three F1- atoms to form TiO2F3 trigonal bipyramids that share corners with five equivalent KO2F3 square pyramids. Both Ti–O bond lengths are 1.76 Å. There are one shorter (2.00 Å) and two longer (2.07 Å) Ti–F bond lengths. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Ti4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Cs1+, one K1+, and one Ti4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalentmore » Cs1+, one K1+, and one Ti4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1226274
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; Cs2KTiO2F3; Cs-F-K-O-Ti
OSTI Identifier:
1736348
DOI:
https://doi.org/10.17188/1736348

Citation Formats

The Materials Project. Materials Data on Cs2KTiO2F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1736348.
The Materials Project. Materials Data on Cs2KTiO2F3 by Materials Project. United States. doi:https://doi.org/10.17188/1736348
The Materials Project. 2020. "Materials Data on Cs2KTiO2F3 by Materials Project". United States. doi:https://doi.org/10.17188/1736348. https://www.osti.gov/servlets/purl/1736348. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1736348,
title = {Materials Data on Cs2KTiO2F3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2KTiO2F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Cs–O bond lengths are 2.89 Å. There are a spread of Cs–F bond distances ranging from 3.06–3.49 Å. K1+ is bonded to two equivalent O2- and three F1- atoms to form distorted KO2F3 square pyramids that share corners with five equivalent TiO2F3 trigonal bipyramids. Both K–O bond lengths are 2.95 Å. There are one shorter (2.63 Å) and two longer (2.71 Å) K–F bond lengths. Ti4+ is bonded to two equivalent O2- and three F1- atoms to form TiO2F3 trigonal bipyramids that share corners with five equivalent KO2F3 square pyramids. Both Ti–O bond lengths are 1.76 Å. There are one shorter (2.00 Å) and two longer (2.07 Å) Ti–F bond lengths. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Ti4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Cs1+, one K1+, and one Ti4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one K1+, and one Ti4+ atom.},
doi = {10.17188/1736348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}