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Title: Materials Data on K5Ti3F14 by Materials Project

Abstract

K5Ti3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.62 Å) and two longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.89 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is four shorter (1.97 Å) and two longer (2.01 Å) Ti–F bond length. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ti3+more » atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ti3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-8447
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; K5Ti3F14; F-K-Ti
OSTI Identifier:
1268331
DOI:
10.17188/1268331

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K5Ti3F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268331.
Persson, Kristin, & Project, Materials. Materials Data on K5Ti3F14 by Materials Project. United States. doi:10.17188/1268331.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K5Ti3F14 by Materials Project". United States. doi:10.17188/1268331. https://www.osti.gov/servlets/purl/1268331. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268331,
title = {Materials Data on K5Ti3F14 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K5Ti3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.62 Å) and two longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.89 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is four shorter (1.97 Å) and two longer (2.01 Å) Ti–F bond length. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ti3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ti3+ atom.},
doi = {10.17188/1268331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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