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Title: Materials Data on Sr7Ca2Al3(O4F)3 by Materials Project

Abstract

Sr7Ca2Al3(O4F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.86 Å. Both Sr–F bond lengths are 2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.85 Å. Both Sr–F bond lengths are 2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.87 Å. Both Sr–F bond lengths are 2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.83–2.86 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Sr–F bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1-more » atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.87 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Sr–F bond lengths. In the sixth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.86 Å. Both Sr–F bond lengths are 2.79 Å. In the seventh 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 2.44–2.67 Å. Both Sr–F bond lengths are 2.59 Å. In the eighth 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 2.44–2.66 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Sr–F bond lengths. In the ninth 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 2.46–2.68 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the tenth 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 2.44–2.68 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Sr–F bond lengths. In the eleventh 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 2.46–2.69 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the twelfth 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 2.46–2.69 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the thirteenth 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 2.44–2.69 Å. There are one shorter (2.48 Å) and one longer (2.50 Å) Sr–F bond lengths. In the fourteenth 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 2.46–2.68 Å. There are one shorter (2.48 Å) and one longer (2.50 Å) Sr–F bond lengths. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. There are one shorter (2.47 Å) and one longer (2.52 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. There are one shorter (2.46 Å) and one longer (2.51 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are two shorter (2.35 Å) and four longer (2.68 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. Both Ca–F bond lengths are 2.52 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.81 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the fifth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the sixth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are twenty-four 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 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. There are six inequivalent F1- sites. In the first F1- site, 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°. In the second F1- site, F1- is bonded to four Sr2+ and two Ca2+ atoms to form corner-sharing FSr4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the third F1- site, 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°. In the fourth F1- site, F1- is bonded to five Sr2+ and one Ca2+ atom to form corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the fifth F1- site, F1- is bonded to four Sr2+ and two Ca2+ atoms to form corner-sharing FSr4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the sixth F1- site, 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-1218613
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; Sr7Ca2Al3(O4F)3; Al-Ca-F-O-Sr
OSTI Identifier:
1740994
DOI:
https://doi.org/10.17188/1740994

Citation Formats

The Materials Project. Materials Data on Sr7Ca2Al3(O4F)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740994.
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The Materials Project. Materials Data on Sr7Ca2Al3(O4F)3 by Materials Project. United States. doi:https://doi.org/10.17188/1740994
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The Materials Project. 2020. "Materials Data on Sr7Ca2Al3(O4F)3 by Materials Project". United States. doi:https://doi.org/10.17188/1740994. https://www.osti.gov/servlets/purl/1740994. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1740994,
title = {Materials Data on Sr7Ca2Al3(O4F)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr7Ca2Al3(O4F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.86 Å. Both Sr–F bond lengths are 2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.85 Å. Both Sr–F bond lengths are 2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.87 Å. Both Sr–F bond lengths are 2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.83–2.86 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Sr–F bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.87 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Sr–F bond lengths. In the sixth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.86 Å. Both Sr–F bond lengths are 2.79 Å. In the seventh 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 2.44–2.67 Å. Both Sr–F bond lengths are 2.59 Å. In the eighth 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 2.44–2.66 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Sr–F bond lengths. In the ninth 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 2.46–2.68 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the tenth 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 2.44–2.68 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Sr–F bond lengths. In the eleventh 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 2.46–2.69 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the twelfth 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 2.46–2.69 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the thirteenth 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 2.44–2.69 Å. There are one shorter (2.48 Å) and one longer (2.50 Å) Sr–F bond lengths. In the fourteenth 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 2.46–2.68 Å. There are one shorter (2.48 Å) and one longer (2.50 Å) Sr–F bond lengths. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. There are one shorter (2.47 Å) and one longer (2.52 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. There are one shorter (2.46 Å) and one longer (2.51 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are two shorter (2.35 Å) and four longer (2.68 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. Both Ca–F bond lengths are 2.52 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.81 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the fifth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the sixth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are twenty-four 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 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. There are six inequivalent F1- sites. In the first F1- site, 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°. In the second F1- site, F1- is bonded to four Sr2+ and two Ca2+ atoms to form corner-sharing FSr4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the third F1- site, 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°. In the fourth F1- site, F1- is bonded to five Sr2+ and one Ca2+ atom to form corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the fifth F1- site, F1- is bonded to four Sr2+ and two Ca2+ atoms to form corner-sharing FSr4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the sixth F1- site, 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 = {10.17188/1740994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1740994
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