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Title: Materials Data on Sr5CaAl2(O4F)2 by Materials Project

Abstract

Sr5CaAl2(O4F)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.81–2.88 Å. Both Sr–F bond lengths are 2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.46 Å) and four longer (2.66 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.69 Å. Both Sr–F bond lengths are 2.51 Å. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.36 Å) and four longer (2.70 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.46 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.81 Å) Al–O bond length. Theremore » are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. F1- is bonded to five Sr2+ and one Ca2+ atom to form distorted corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–37°.« less

Authors:
Publication Date:
Other Number(s):
mp-1218422
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; Sr5CaAl2(O4F)2; Al-Ca-F-O-Sr
OSTI Identifier:
1708083
DOI:
https://doi.org/10.17188/1708083

Citation Formats

The Materials Project. Materials Data on Sr5CaAl2(O4F)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708083.
The Materials Project. Materials Data on Sr5CaAl2(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708083
The Materials Project. 2019. "Materials Data on Sr5CaAl2(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708083. https://www.osti.gov/servlets/purl/1708083. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708083,
title = {Materials Data on Sr5CaAl2(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5CaAl2(O4F)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.81–2.88 Å. Both Sr–F bond lengths are 2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.46 Å) and four longer (2.66 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.69 Å. Both Sr–F bond lengths are 2.51 Å. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.36 Å) and four longer (2.70 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.46 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.81 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. F1- is bonded to five Sr2+ and one Ca2+ atom to form distorted corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–37°.},
doi = {10.17188/1708083},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}