Materials Data on KTiF4 by Materials Project
Abstract
KTiF4 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 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.90 Å. In the second 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 2.75–3.23 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of Ti–F bond distances ranging from 1.93–2.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Ti3+ atom to form a mixture of distorted corner and edge-sharing FK3Ti tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one Ti3+ atom to form a mixture of distorted corner and edge-sharing FK3Ti tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ti3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-21639
- 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; KTiF4; F-K-Ti
- OSTI Identifier:
- 1197072
- DOI:
- https://doi.org/10.17188/1197072
Citation Formats
The Materials Project. Materials Data on KTiF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1197072.
The Materials Project. Materials Data on KTiF4 by Materials Project. United States. doi:https://doi.org/10.17188/1197072
The Materials Project. 2020.
"Materials Data on KTiF4 by Materials Project". United States. doi:https://doi.org/10.17188/1197072. https://www.osti.gov/servlets/purl/1197072. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1197072,
title = {Materials Data on KTiF4 by Materials Project},
author = {The Materials Project},
abstractNote = {KTiF4 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 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.90 Å. In the second 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 2.75–3.23 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of Ti–F bond distances ranging from 1.93–2.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Ti3+ atom to form a mixture of distorted corner and edge-sharing FK3Ti tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one Ti3+ atom to form a mixture of distorted corner and edge-sharing FK3Ti tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ti3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ti3+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two equivalent Ti3+ atoms.},
doi = {10.17188/1197072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}