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Title: Materials Data on KNa3Mg4F12 by Materials Project

Abstract

KNa3Mg4F12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.56–2.99 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.40–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.67 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.75 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. There are a spread of Mg–F bond distances ranging from 1.99–2.04 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There aremore » a spread of Mg–F bond distances ranging from 1.98–2.05 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two Mg2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two Mg2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two Mg2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Na1+, and two equivalent Mg2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and two equivalent Mg2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Mg2+ atoms. In the eighth F1- site, F1- is bonded in a distorted tetrahedral geometry to two Na1+ and two equivalent Mg2+ atoms.« less

Publication Date:
Other Number(s):
mp-1223410
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; KNa3Mg4F12; F-K-Mg-Na
OSTI Identifier:
1746914
DOI:
https://doi.org/10.17188/1746914

Citation Formats

The Materials Project. Materials Data on KNa3Mg4F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746914.
The Materials Project. Materials Data on KNa3Mg4F12 by Materials Project. United States. doi:https://doi.org/10.17188/1746914
The Materials Project. 2020. "Materials Data on KNa3Mg4F12 by Materials Project". United States. doi:https://doi.org/10.17188/1746914. https://www.osti.gov/servlets/purl/1746914. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746914,
title = {Materials Data on KNa3Mg4F12 by Materials Project},
author = {The Materials Project},
abstractNote = {KNa3Mg4F12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.56–2.99 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.40–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.67 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.75 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. There are a spread of Mg–F bond distances ranging from 1.99–2.04 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mg–F bond distances ranging from 1.98–2.05 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two Mg2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two Mg2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two Mg2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Na1+, and two equivalent Mg2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and two equivalent Mg2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Mg2+ atoms. In the eighth F1- site, F1- is bonded in a distorted tetrahedral geometry to two Na1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1746914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}