Materials Data on K2Mg2Be3F12 by Materials Project
Abstract
K2Mg2Be3F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.81–3.26 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.91–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Mg–F bond lengths are 2.01 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Mg–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MgF6 octahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-13613
- 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; K2Mg2Be3F12; Be-F-K-Mg
- OSTI Identifier:
- 1189689
- DOI:
- https://doi.org/10.17188/1189689
Citation Formats
The Materials Project. Materials Data on K2Mg2Be3F12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1189689.
The Materials Project. Materials Data on K2Mg2Be3F12 by Materials Project. United States. doi:https://doi.org/10.17188/1189689
The Materials Project. 2020.
"Materials Data on K2Mg2Be3F12 by Materials Project". United States. doi:https://doi.org/10.17188/1189689. https://www.osti.gov/servlets/purl/1189689. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1189689,
title = {Materials Data on K2Mg2Be3F12 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Mg2Be3F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.81–3.26 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.91–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Mg–F bond lengths are 2.01 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Mg–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MgF6 octahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+, one Mg2+, and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Be2+ atom.},
doi = {10.17188/1189689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}