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Title: Materials Data on Na3Sr4Al5F26 by Materials Project

Abstract

Na3Sr4Al5F26 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. 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 2.29–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.41–2.73 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 2.29–2.88 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.86 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spreadmore » of Al–F bond distances ranging from 1.82–1.84 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–F bond distances ranging from 1.79–1.87 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Al–F bond distances ranging from 1.79–1.86 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two Na1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Al3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-667386
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; Na3Sr4Al5F26; Al-F-Na-Sr
OSTI Identifier:
1281530
DOI:
10.17188/1281530

Citation Formats

The Materials Project. Materials Data on Na3Sr4Al5F26 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281530.
The Materials Project. Materials Data on Na3Sr4Al5F26 by Materials Project. United States. doi:10.17188/1281530.
The Materials Project. 2020. "Materials Data on Na3Sr4Al5F26 by Materials Project". United States. doi:10.17188/1281530. https://www.osti.gov/servlets/purl/1281530. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281530,
title = {Materials Data on Na3Sr4Al5F26 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Sr4Al5F26 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. 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 2.29–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.41–2.73 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 2.29–2.88 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.41–2.86 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–F bond distances ranging from 1.79–1.87 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Al–F bond distances ranging from 1.79–1.86 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two Na1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Al3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Al3+ atom.},
doi = {10.17188/1281530},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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