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Title: Materials Data on Ba3Sr9Al4(O4F)4 by Materials Project

Abstract

Ba3Sr9Al4(O4F)4 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.94 Å. Both Ba–F bond lengths are 2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.95 Å. Both Ba–F bond lengths are 2.82 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.94 Å. Both Ba–F bond lengths are 2.86 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.74 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengthsmore » are 2.91 Å. Both Sr–F bond lengths are 2.79 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.79 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, four Sr2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three equivalent Sr2+, and one Al3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two Ba2+ and four equivalent Sr2+ atoms to form corner-sharing FBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the second F1- site, F1- is bonded to one Ba2+ and five Sr2+ atoms to form corner-sharing FBaSr5 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.« less

Authors:
Publication Date:
Other Number(s):
mp-1228149
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; Ba3Sr9Al4(O4F)4; Al-Ba-F-O-Sr
OSTI Identifier:
1688258
DOI:
https://doi.org/10.17188/1688258

Citation Formats

The Materials Project. Materials Data on Ba3Sr9Al4(O4F)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688258.
The Materials Project. Materials Data on Ba3Sr9Al4(O4F)4 by Materials Project. United States. doi:https://doi.org/10.17188/1688258
The Materials Project. 2020. "Materials Data on Ba3Sr9Al4(O4F)4 by Materials Project". United States. doi:https://doi.org/10.17188/1688258. https://www.osti.gov/servlets/purl/1688258. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1688258,
title = {Materials Data on Ba3Sr9Al4(O4F)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Sr9Al4(O4F)4 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.94 Å. Both Ba–F bond lengths are 2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.95 Å. Both Ba–F bond lengths are 2.82 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.94 Å. Both Ba–F bond lengths are 2.86 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.74 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.91 Å. Both Sr–F bond lengths are 2.79 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.79 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, four Sr2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three equivalent Sr2+, and one Al3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two Ba2+ and four equivalent Sr2+ atoms to form corner-sharing FBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the second F1- site, F1- is bonded to one Ba2+ and five Sr2+ atoms to form corner-sharing FBaSr5 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.},
doi = {10.17188/1688258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}