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Title: 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 = {2020},
month = {5}
}