U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3NaBe2F8 by Materials Project
Abstract
K3NaBe2F8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.56–3.07 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share edges with six equivalent KF12 cuboctahedra, edges with six equivalent BeF4 tetrahedra, and faces with two equivalent NaF6 octahedra. There are six shorter (2.91 Å) and six longer (3.28 Å) K–F bond lengths. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent BeF4 tetrahedra and faces with two equivalent KF12 cuboctahedra. All Na–F bond lengths are 2.28 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with three equivalent NaF6 octahedra and edges with three equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.52 Å) and three longer (1.58 Å) Be–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211627
- 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; K3NaBe2F8; Be-F-K-Na
- OSTI Identifier:
- 1685353
- DOI:
- https://doi.org/10.17188/1685353
Citation Formats
The Materials Project. Materials Data on K3NaBe2F8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685353.
The Materials Project. Materials Data on K3NaBe2F8 by Materials Project. United States. doi:https://doi.org/10.17188/1685353
The Materials Project. 2020.
"Materials Data on K3NaBe2F8 by Materials Project". United States. doi:https://doi.org/10.17188/1685353. https://www.osti.gov/servlets/purl/1685353. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685353,
title = {Materials Data on K3NaBe2F8 by Materials Project},
author = {The Materials Project},
abstractNote = {K3NaBe2F8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.56–3.07 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share edges with six equivalent KF12 cuboctahedra, edges with six equivalent BeF4 tetrahedra, and faces with two equivalent NaF6 octahedra. There are six shorter (2.91 Å) and six longer (3.28 Å) K–F bond lengths. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent BeF4 tetrahedra and faces with two equivalent KF12 cuboctahedra. All Na–F bond lengths are 2.28 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with three equivalent NaF6 octahedra and edges with three equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.52 Å) and three longer (1.58 Å) Be–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Be2+ atom.},
doi = {10.17188/1685353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}