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Title: Materials Data on Ba3AlF9 by Materials Project

Abstract

Ba3AlF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.08 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.14 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.53–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.99 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bondedmore » in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.84 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28642
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; Ba3AlF9; Al-Ba-F
OSTI Identifier:
1202728
DOI:
https://doi.org/10.17188/1202728

Citation Formats

The Materials Project. Materials Data on Ba3AlF9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202728.
The Materials Project. Materials Data on Ba3AlF9 by Materials Project. United States. doi:https://doi.org/10.17188/1202728
The Materials Project. 2020. "Materials Data on Ba3AlF9 by Materials Project". United States. doi:https://doi.org/10.17188/1202728. https://www.osti.gov/servlets/purl/1202728. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1202728,
title = {Materials Data on Ba3AlF9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3AlF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.08 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.14 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.53–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.99 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.84 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom.},
doi = {10.17188/1202728},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}