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Title: Materials Data on Na2Ca3Al2F14 by Materials Project

Abstract

Na2Ca3Al2F14 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.22–2.60 Å. Ca2+ is bonded to eight F1- atoms to form distorted CaF8 hexagonal bipyramids that share corners with two equivalent AlF6 octahedra, edges with four equivalent CaF8 hexagonal bipyramids, and edges with two equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ca–F bond distances ranging from 2.35–2.51 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent CaF8 hexagonal bipyramids and edges with three equivalent CaF8 hexagonal bipyramids. There is three shorter (1.81 Å) and three longer (1.85 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three equivalent Ca2+ atoms to form corner-sharing FNaCa3 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-555730
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; Na2Ca3Al2F14; Al-Ca-F-Na
OSTI Identifier:
1268955
DOI:
https://doi.org/10.17188/1268955

Citation Formats

The Materials Project. Materials Data on Na2Ca3Al2F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268955.
The Materials Project. Materials Data on Na2Ca3Al2F14 by Materials Project. United States. doi:https://doi.org/10.17188/1268955
The Materials Project. 2020. "Materials Data on Na2Ca3Al2F14 by Materials Project". United States. doi:https://doi.org/10.17188/1268955. https://www.osti.gov/servlets/purl/1268955. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268955,
title = {Materials Data on Na2Ca3Al2F14 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Ca3Al2F14 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.22–2.60 Å. Ca2+ is bonded to eight F1- atoms to form distorted CaF8 hexagonal bipyramids that share corners with two equivalent AlF6 octahedra, edges with four equivalent CaF8 hexagonal bipyramids, and edges with two equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ca–F bond distances ranging from 2.35–2.51 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent CaF8 hexagonal bipyramids and edges with three equivalent CaF8 hexagonal bipyramids. There is three shorter (1.81 Å) and three longer (1.85 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three equivalent Ca2+ atoms to form corner-sharing FNaCa3 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom.},
doi = {10.17188/1268955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}