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Title: Materials Data on K2TiF5 by Materials Project

Abstract

K2TiF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.02 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.83–3.20 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (1.98 Å) and two longer (2.02 Å) Ti–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Ti3+ atoms.

Publication Date:
Other Number(s):
mp-1197140
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; K2TiF5; F-K-Ti
OSTI Identifier:
1680268
DOI:
https://doi.org/10.17188/1680268

Citation Formats

The Materials Project. Materials Data on K2TiF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680268.
The Materials Project. Materials Data on K2TiF5 by Materials Project. United States. doi:https://doi.org/10.17188/1680268
The Materials Project. 2020. "Materials Data on K2TiF5 by Materials Project". United States. doi:https://doi.org/10.17188/1680268. https://www.osti.gov/servlets/purl/1680268. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1680268,
title = {Materials Data on K2TiF5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2TiF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.02 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.83–3.20 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (1.98 Å) and two longer (2.02 Å) Ti–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Ti3+ atoms.},
doi = {10.17188/1680268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}