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Title: Materials Data on KTiF4 by Materials Project

Abstract

KTiF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are one shorter (2.61 Å) and four longer (2.67 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.58–2.68 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–F bond distances ranging from 1.92–2.07 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–F bond distances ranging from 1.92–2.07 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two Ti3+ atoms. In the second F1- site, F1- is bonded inmore » a 1-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two Ti3+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1292326
Report Number(s):
mp-761873
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; KTiF4; F-K-Ti

Citation Formats

The Materials Project. Materials Data on KTiF4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1292326.
The Materials Project. Materials Data on KTiF4 by Materials Project. United States. https://doi.org/10.17188/1292326
The Materials Project. 2019. "Materials Data on KTiF4 by Materials Project". United States. https://doi.org/10.17188/1292326. https://www.osti.gov/servlets/purl/1292326.
@article{osti_1292326,
title = {Materials Data on KTiF4 by Materials Project},
author = {The Materials Project},
abstractNote = {KTiF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are one shorter (2.61 Å) and four longer (2.67 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.58–2.68 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–F bond distances ranging from 1.92–2.07 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–F bond distances ranging from 1.92–2.07 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two Ti3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two Ti3+ atoms.},
doi = {10.17188/1292326},
url = {https://www.osti.gov/biblio/1292326}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}