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Title: Materials Data on Na2MgAlF7 by Materials Project

Abstract

Na2MgAlF7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six F1- atoms. There are four shorter (2.46 Å) and two longer (2.63 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent AlF6 octahedra, edges with two equivalent AlF6 octahedra, and edges with four equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Na–F bond distances ranging from 2.26–2.73 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent AlF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–50°. There is four shorter (1.98 Å) and two longer (2.00 Å) Mg–F bond length. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MgF6 octahedra, and edges with two equivalent NaF8 hexagonalmore » bipyramids. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-19931
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; Na2MgAlF7; Al-F-Mg-Na
OSTI Identifier:
1195117
DOI:
https://doi.org/10.17188/1195117

Citation Formats

The Materials Project. Materials Data on Na2MgAlF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195117.
The Materials Project. Materials Data on Na2MgAlF7 by Materials Project. United States. doi:https://doi.org/10.17188/1195117
The Materials Project. 2020. "Materials Data on Na2MgAlF7 by Materials Project". United States. doi:https://doi.org/10.17188/1195117. https://www.osti.gov/servlets/purl/1195117. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1195117,
title = {Materials Data on Na2MgAlF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2MgAlF7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six F1- atoms. There are four shorter (2.46 Å) and two longer (2.63 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent AlF6 octahedra, edges with two equivalent AlF6 octahedra, and edges with four equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Na–F bond distances ranging from 2.26–2.73 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent AlF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–50°. There is four shorter (1.98 Å) and two longer (2.00 Å) Mg–F bond length. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MgF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.},
doi = {10.17188/1195117},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}