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Title: Materials Data on K3TaF8 by Materials Project

Abstract

K3TaF8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.93 Å. Ta5+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There is three shorter (1.97 Å) and four longer (1.99 Å) Ta–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent K1+ atoms to form face-sharing FK6 octahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Ta5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-866663
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; K3TaF8; F-K-Ta
OSTI Identifier:
1311654
DOI:
https://doi.org/10.17188/1311654

Citation Formats

The Materials Project. Materials Data on K3TaF8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311654.
The Materials Project. Materials Data on K3TaF8 by Materials Project. United States. doi:https://doi.org/10.17188/1311654
The Materials Project. 2020. "Materials Data on K3TaF8 by Materials Project". United States. doi:https://doi.org/10.17188/1311654. https://www.osti.gov/servlets/purl/1311654. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1311654,
title = {Materials Data on K3TaF8 by Materials Project},
author = {The Materials Project},
abstractNote = {K3TaF8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.93 Å. Ta5+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There is three shorter (1.97 Å) and four longer (1.99 Å) Ta–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent K1+ atoms to form face-sharing FK6 octahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Ta5+ atom.},
doi = {10.17188/1311654},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}