U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3TmF6 by Materials Project
Abstract
K3TmF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent TmF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of K–F bond distances ranging from 2.60–2.65 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.33 Å. Tm3+ is bonded to six F1- atoms to form TmF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are four shorter (2.15 Å) and two longer (2.16 Å) Tm–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Tm3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form distorted corner-sharing FK3Tm tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Tm3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211645
- 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; K3TmF6; F-K-Tm
- OSTI Identifier:
- 1740920
- DOI:
- https://doi.org/10.17188/1740920
Citation Formats
The Materials Project. Materials Data on K3TmF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740920.
The Materials Project. Materials Data on K3TmF6 by Materials Project. United States. doi:https://doi.org/10.17188/1740920
The Materials Project. 2020.
"Materials Data on K3TmF6 by Materials Project". United States. doi:https://doi.org/10.17188/1740920. https://www.osti.gov/servlets/purl/1740920. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740920,
title = {Materials Data on K3TmF6 by Materials Project},
author = {The Materials Project},
abstractNote = {K3TmF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent TmF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of K–F bond distances ranging from 2.60–2.65 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.33 Å. Tm3+ is bonded to six F1- atoms to form TmF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are four shorter (2.15 Å) and two longer (2.16 Å) Tm–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Tm3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form distorted corner-sharing FK3Tm tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Tm3+ atom.},
doi = {10.17188/1740920},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}