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Title: Materials Data on KHoBeF6 by Materials Project

Abstract

KBeHoF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.25 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.54 Å) and three longer (1.57 Å) Be–F bond length. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.25–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Ho3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Be2+, and one Ho3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing FK2Ho2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Ho3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558826
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KHoBeF6; Be-F-Ho-K
OSTI Identifier:
1270513
DOI:
10.17188/1270513

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KHoBeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270513.
Persson, Kristin, & Project, Materials. Materials Data on KHoBeF6 by Materials Project. United States. doi:10.17188/1270513.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KHoBeF6 by Materials Project". United States. doi:10.17188/1270513. https://www.osti.gov/servlets/purl/1270513. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1270513,
title = {Materials Data on KHoBeF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KBeHoF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.25 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.54 Å) and three longer (1.57 Å) Be–F bond length. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.25–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Ho3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Be2+, and one Ho3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing FK2Ho2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Ho3+ atom.},
doi = {10.17188/1270513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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