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Title: Materials Data on KBe2BO3F2 by Materials Project

Abstract

KBe2BO3F2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded to six equivalent F1- atoms to form distorted KF6 octahedra that share corners with six equivalent BeO3F tetrahedra and edges with six equivalent KF6 octahedra. All K–F bond lengths are 2.81 Å. Be2+ is bonded to three equivalent O2- and one F1- atom to form BeO3F tetrahedra that share corners with three equivalent KF6 octahedra and corners with three equivalent BeO3F tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Be–O bond lengths are 1.64 Å. The Be–F bond length is 1.55 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Be2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1105618
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; KBe2BO3F2; B-Be-F-K-O
OSTI Identifier:
1751486
DOI:
https://doi.org/10.17188/1751486

Citation Formats

The Materials Project. Materials Data on KBe2BO3F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751486.
The Materials Project. Materials Data on KBe2BO3F2 by Materials Project. United States. doi:https://doi.org/10.17188/1751486
The Materials Project. 2020. "Materials Data on KBe2BO3F2 by Materials Project". United States. doi:https://doi.org/10.17188/1751486. https://www.osti.gov/servlets/purl/1751486. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1751486,
title = {Materials Data on KBe2BO3F2 by Materials Project},
author = {The Materials Project},
abstractNote = {KBe2BO3F2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded to six equivalent F1- atoms to form distorted KF6 octahedra that share corners with six equivalent BeO3F tetrahedra and edges with six equivalent KF6 octahedra. All K–F bond lengths are 2.81 Å. Be2+ is bonded to three equivalent O2- and one F1- atom to form BeO3F tetrahedra that share corners with three equivalent KF6 octahedra and corners with three equivalent BeO3F tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Be–O bond lengths are 1.64 Å. The Be–F bond length is 1.55 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Be2+ atom.},
doi = {10.17188/1751486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}