U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3BeF5 by Materials Project
Abstract
K3BeF5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.66–2.89 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to ten F1- atoms. There are two shorter (2.73 Å) and eight longer (3.03 Å) K–F bond lengths. Be2+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Be–F bond lengths are 1.57 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Be2+ atom. In the second F1- site, F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-17895
- 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; K3BeF5; Be-F-K
- OSTI Identifier:
- 1192759
- DOI:
- https://doi.org/10.17188/1192759
Citation Formats
The Materials Project. Materials Data on K3BeF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192759.
The Materials Project. Materials Data on K3BeF5 by Materials Project. United States. doi:https://doi.org/10.17188/1192759
The Materials Project. 2020.
"Materials Data on K3BeF5 by Materials Project". United States. doi:https://doi.org/10.17188/1192759. https://www.osti.gov/servlets/purl/1192759. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192759,
title = {Materials Data on K3BeF5 by Materials Project},
author = {The Materials Project},
abstractNote = {K3BeF5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.66–2.89 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to ten F1- atoms. There are two shorter (2.73 Å) and eight longer (3.03 Å) K–F bond lengths. Be2+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Be–F bond lengths are 1.57 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Be2+ atom. In the second F1- site, F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°.},
doi = {10.17188/1192759},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}