U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1197140
- 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; 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}
}