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Title: Materials Data on Cs2KTiF6 by Materials Project

Abstract

Cs2KTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent TiF6 octahedra. All Cs–F bond lengths are 3.29 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.62 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 2.00 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ti3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6178
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; Cs2KTiF6; Cs-F-K-Ti
OSTI Identifier:
1277935
DOI:
10.17188/1277935

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2KTiF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277935.
Persson, Kristin, & Project, Materials. Materials Data on Cs2KTiF6 by Materials Project. United States. doi:10.17188/1277935.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2KTiF6 by Materials Project". United States. doi:10.17188/1277935. https://www.osti.gov/servlets/purl/1277935. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1277935,
title = {Materials Data on Cs2KTiF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2KTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent TiF6 octahedra. All Cs–F bond lengths are 3.29 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.62 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 2.00 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ti3+ atom.},
doi = {10.17188/1277935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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