CHEMICAL WET ETCHING OF AL(x)GA(1-x)N (0≤X≤1) NANOSTRUCTURES.
Abstract not provided.
Kazanowska, Barbara↗
SEARCH · Engineering Papers
Results for “Al”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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The chemical and isotopic signatures of the Hibonite-rich FUN inclusion "HIDALGO" in Dar al Gani 027 (CO3).
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Astronomy and AstroPhysics, Geosciences↗
Abnormal grain growth suppression in Al alloys
The present invention provides a process for suppressing abnormal grain growth in friction stir welded aluminum alloys by inserting an intermediate annealing treatment (“IAT”) after the welding step on the article. The IAT may be followed by a solution heat treatment (SHT) on the article under effectively high solution heat treatment conditions. In at least some embodiments, a deformation step is conducted on the article under effective spin-forming deformation conditions or under effective superplastic deformation conditions. The invention further provides a welded article having suppressed abnormal grain growth, prepared by the process above. Preferably the article is characterized with greater than about 90% reduction in area fraction abnormal grain growth in any friction-stir-welded nugget.
Hales, Stephen J.↗
Taylor impact tests of Al 2024-T351 at elevated temperature
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Bonora, Nicola↗
Informing Mechanical Modeling of Additively Manufactured Al-Si10-Mg Through In Situ Computed Tomography.
Abstract not provided.
Polonsky, Andrew↗
High temperature lightweight Al—Fe—Si based alloys
Described herein are approaches to stabilizing AlFeSi ternary intermetallic compounds while destabilizing competing phases. The inclusion of metals such as Mn, Ni, Co, Cu, or Zn to produce quaternary systems accomplishes this problem associated with AlFeSi ternary intermetallic compounds.
Soto Medina, Sujeily↗
THE SUPRA-CHONDRITIC 7LI/6LI IN THE HIBONITE-RICH FUN INCLUSION HIDALGO IN DAR AL GANI 027 (CO3): A HINT FOR THE FORMER PRESENCE OF BERYLLIUM-7?
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Astronomy and AstroPhysics↗
High Aspect Ratio Al-Rich AlGaN Etching Technology for FinFET Fabrication
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Klein, Brianna Alexandra↗
Characterizing Al quasiparticle diffusion using a positionable laser (Final Technical Report)
This Career Award accomplished most of its goals, in demonstrating for the first time a low- threshold nuclear recoil detector based on the quantum evaporation of helium-4. Through this work, we trained several PhD students and evolved this niche R&D topic into a central pillar of the DOE-funded TESSERACT project, which now plans to take underground helium data in 2028.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Quantifying the thermochemical hydrogen redox activity and structure of Al doped BaFe2O4 decomposition phases using multidimensional analytical TEM
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King, Keith Andrew [Sandia National Laboratories (↗
Materials Data on Al79(Fe13Si9)2 by Materials Project
Al79(Fe13Si9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.56 Å. All Fe–Si bond lengths are 2.28 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.26–2.29 Å. In the third Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.31 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.46–2.63 Å. The Fe–Si bond length is 2.34 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.65 Å. The Fe–Si bond length is 2.34 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.64 Å. The Fe–Si bond length is 2.34 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.64 Å. The Fe–Si bond length is 2.34 Å. In the eighth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.34 Å. In the ninth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.66 Å. The Fe–Si bond length is 2.34 Å. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.62 Å. The Fe–Si bond length is 2.34 Å. In the eleventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.65 Å. The Fe–Si bond length is 2.34 Å. In the twelfth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.65 Å. The Fe–Si bond length is 2.35 Å. In the thirteenth Fe site, Fe is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.63–2.71 Å. There are forty inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are three shorter (2.66 Å) and three longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Al–Al bond lengths. There are one shorter (2.62 Å) and one longer (2.82 Å) Al–Si bond lengths. In the fifth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.62 Å) and one longer (2.82 Å) Al–Si bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.64 Å) and one longer (2.75 Å) Al–Si bond lengths. In the seventh Al site, Al is bonded in a 11-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.73 Å) and one longer (3.08 Å) Al–Al bond lengths. There are one shorter (2.61 Å) and one longer (2.81 Å) Al–Si bond lengths. In the eighth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.75 Å. There are one shorter (2.63 Å) and one longer (2.81 Å) Al–Si bond lengths. In the ninth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.86 Å. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Si bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, six Al, and two Si atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. There are one shorter (2.64 Å) and one longer (2.79 Å) Al–Si bond lengths. In the eleventh Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.62 Å) and one longer (2.81 Å) Al–Si bond lengths. In the twelfth Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.63 Å) and one longer (2.79 Å) Al–Si bond lengths. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, four Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.79 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, four Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.78 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Si bond length is 2.75 Å. In the sixteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.79 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, eight Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.83 Å. The Al–Si bond length is 2.79 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Si bond length is 2.73 Å. In the nineteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.86 Å. The Al–Si bond length is 2.75 Å. In the twentieth Al site, Al is bonded in a 12-coordinate geometry to three Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.62–2.85 Å. The Al–Si bond length is 2.78 Å. In the twenty-first Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and one Si atom. There are one shorter (2.80 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Si bond length is 2.76 Å. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are two shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. There are one shorter (2.66 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. There are a spread of Al–Si bond distances ranging from 2.65–2.74 Å. In the twenty-fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.08 Å. There are one shorter (2.62 Å) and two longer (2.71 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.66 Å) and one longer (2.93 Å) Al–Al bond lengths. There are one shorter (2.65 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twenty-seventh Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Al, and three Si atoms. There are one shorter (2.77 Å) and one longer (2.89 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.62–2.72 Å. In the twenty-eighth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.94 Å. There are a spread of Al–Si bond distances ranging from 2.65–2.75 Å. In the twenty-ninth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.94 Å. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the thirtieth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and three Si atoms. There are one shorter (2.80 Å) and one longer (2.88 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.61–2.72 Å. In the thirty-first Al site, Al is bonded in a cuboctahedral geometry to twelve Al atoms. In the thirty-second Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Al–Al bond lengths. The Al–Si bond length is 2.80 Å. In the thirty-third Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. Both Al–Al bond lengths are 2.66 Å. The Al–Si bond length is 2.81 Å. In the thirty-fourth Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are one shorter (2.64 Å) and one longer (2.65 Å) Al–Al bond lengths. The Al–Si bond length is 2.87 Å. In the thirty-fifth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.66 Å. The Al–Si bond length is 2.81 Å. In the thirty-sixth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.63 Å. The Al–Si bond length is 2.81 Å. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.67 Å. The Al–Si bond length is 2.86 Å. In the thirty-eighth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Si bond length is 2.80 Å. In the thirty-ninth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. The Al–Si bond length is 2.82 Å. In the fortieth Al site, Al is bonded in a 10-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Si bond length is 2.85 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.48 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. In the third Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.48 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven
36 MATERIALS SCIENCE↗
Materials Data on Sm8Al53Si17Ru12 by Materials Project
Sm8Ru12Al53Si17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.16–3.23 Å. All Sm–Si bond lengths are 2.99 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.15–3.24 Å. There are one shorter (2.98 Å) and two longer (2.99 Å) Sm–Si bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.13–3.25 Å. All Sm–Si bond lengths are 2.98 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.26 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the fifth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.25 Å. All Sm–Si bond lengths are 2.97 Å. In the sixth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.24 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the seventh Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.15–3.24 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the eighth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.24 Å. There are two shorter (2.98 Å) and one longer (2.99 Å) Sm–Si bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.47–2.63 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.46–2.63 Å. In the third Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.45–2.63 Å. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.47–2.62 Å. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.63 Å. The Ru–Si bond length is 2.40 Å. In the sixth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.60–2.62 Å. The Ru–Si bond length is 2.39 Å. In the seventh Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.64 Å. The Ru–Si bond length is 2.40 Å. In the eighth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.63 Å. The Ru–Si bond length is 2.40 Å. In the ninth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.58–2.62 Å. The Ru–Si bond length is 2.39 Å. In the tenth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.65 Å. The Ru–Si bond length is 2.40 Å. In the eleventh Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.60–2.62 Å. The Ru–Si bond length is 2.39 Å. In the twelfth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.58–2.63 Å. The Ru–Si bond length is 2.41 Å. There are fifty-three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and one Si atom. The Al–Si bond length is 2.59 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and one Si atom. The Al–Al bond length is 2.75 Å. The Al–Si bond length is 2.58 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and one Si atom. The Al–Si bond length is 2.58 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are two shorter (2.75 Å) and two longer (2.90 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.58–2.77 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.74 Å. There are one shorter (2.58 Å) and one longer (2.91 Å) Al–Si bond lengths. In the sixth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. There are one shorter (2.60 Å) and one longer (2.86 Å) Al–Si bond lengths. In the seventh Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.75 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.81 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.80 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and three Si atoms. The Al–Al bond length is 2.77 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.77 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.77 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.76 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.79 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.57–2.88 Å. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.59–2.82 Å. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, three Al, and three Si atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.58–2.89 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.74 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.86 Å. In the sixteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.59 Å) and one longer (2.88 Å) Al–Si bond lengths. In the seventeenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. The Al–Al bond length is 2.73 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.83 Å. In the eighteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and two Si atoms. The Al–Al bond length is 2.75 Å. There are one shorter (2.59 Å) and one longer (2.88 Å) Al–Si bond lengths. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.59–2.75 Å. In the twentieth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.75 Å. There are one shorter (2.59 Å) and one longer (2.89 Å) Al–Si bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.76 Å. There are one shorter (2.60 Å) and one longer (2.86 Å) Al–Si bond lengths. In the twenty-second Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and two Si atoms. There are one shorter (2.58 Å) and one longer (2.83 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and one Si atom. Both Al–Al bond lengths are 2.77 Å. The Al–Si bond length is 2.60 Å. In the twenty-fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and two Si atoms. There are one shorter (2.58 Å) and one longer (2.88 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.90 Å. The Al–Si bond length is 2.64 Å. In the twenty-sixth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. The Al–Al bond length is 2.91 Å. The Al–Si bond length is 2.64 Å. In the twenty-seventh Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. There are one shorter (2.61 Å) and one longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the twenty-eighth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. The Al–Al bond length is 2.91 Å. The Al–Si bond length is 2.66 Å. In the twenty-ninth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, and one Si atom. The Al–Si bond length is 2.65 Å. In the thirtieth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.90 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-first Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. Both Al–Al bond lengths are 2.90 Å. The Al–Si bond length is 2.65 Å. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. There are one shorter (2.61 Å) and one longer (2.92 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-third Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.61 Å) and two longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the thirty-fourth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. The Al–Al bond length is 2.94 Å. The Al–Si bond length is 2.65 Å. In the thirty-fifth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. The Al–Al bond length is 2.61 Å. The Al–Si bond length is 2.66 Å. In the thirty-sixth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.89 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the thirty-eighth Al site, Al is bonded in a 3-coordina
36 MATERIALS SCIENCE↗
Materials Data on Al119Cr16Fe13 by Materials Project
Cr16Fe13Al119 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Cr sites. In the first Cr site, Cr is bonded to one Fe and eleven Al atoms to form CrAl11Fe cuboctahedra that share a cornercorner with one FeAl12 cuboctahedra, an edgeedge with one FeAl11Cr cuboctahedra, and a faceface with one FeAl11Cr cuboctahedra. The Cr–Fe bond length is 2.73 Å. There are a spread of Cr–Al bond distances ranging from 2.55–2.82 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.51–3.05 Å. There are a spread of Cr–Al bond distances ranging from 2.61–2.92 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.58–3.09 Å. There are a spread of Cr–Al bond distances ranging from 2.57–2.84 Å. In the fourth Cr site, Cr is bonded to two equivalent Fe and ten Al atoms to form distorted CrAl10Fe2 cuboctahedra that share a cornercorner with one CrAl9Cr3 cuboctahedra, a cornercorner with one FeAl11Cr cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. Both Cr–Fe bond lengths are 2.69 Å. There are a spread of Cr–Al bond distances ranging from 2.44–2.73 Å. In the fifth Cr site, Cr is bonded to three Cr and nine Al atoms to form CrAl9Cr3 cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra and a faceface with one AlAl5Cr6Fe cuboctahedra. The Cr–Cr bond length is 2.31 Å. There are a spread of Cr–Al bond distances ranging from 2.51–2.75 Å. In the sixth Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. The Cr–Cr bond length is 2.34 Å. There are a spread of Cr–Al bond distances ranging from 2.47–2.75 Å. In the seventh Cr site, Cr is bonded in a distorted q6 geometry to one Fe and eleven Al atoms. The Cr–Fe bond length is 2.74 Å. There are a spread of Cr–Al bond distances ranging from 2.49–2.79 Å. In the eighth Cr site, Cr is bonded in a 10-coordinate geometry to five Cr, one Fe, and four Al atoms. Both Cr–Cr bond lengths are 2.78 Å. The Cr–Fe bond length is 2.57 Å. There are a spread of Cr–Al bond distances ranging from 2.39–2.56 Å. In the ninth Cr site, Cr is bonded in a 10-coordinate geometry to six Cr and four Al atoms. There are one shorter (2.44 Å) and two longer (2.92 Å) Cr–Cr bond lengths. There are two shorter (2.43 Å) and two longer (2.58 Å) Cr–Al bond lengths. In the tenth Cr site, Cr is bonded in a 9-coordinate geometry to five Cr and eight Al atoms. The Cr–Cr bond length is 2.27 Å. There are a spread of Cr–Al bond distances ranging from 2.64–2.79 Å. In the eleventh Cr site, Cr is bonded in a distorted q6 geometry to one Cr and nine Al atoms. There are a spread of Cr–Al bond distances ranging from 2.46–2.69 Å. In the twelfth Cr site, Cr is bonded in a distorted q6 geometry to one Fe and eleven Al atoms. The Cr–Fe bond length is 2.77 Å. There are a spread of Cr–Al bond distances ranging from 2.49–2.79 Å. In the thirteenth Cr site, Cr is bonded to two equivalent Fe and ten Al atoms to form distorted CrAl10Fe2 cuboctahedra that share a cornercorner with one FeAl11Cr cuboctahedra and a faceface with one AlAl7Cr2Fe3 cuboctahedra. Both Cr–Fe bond lengths are 2.68 Å. There are a spread of Cr–Al bond distances ranging from 2.44–2.73 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Cr and eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.89 Å. In the second Fe site, Fe is bonded to one Cr and eleven Al atoms to form distorted FeAl11Cr cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra, an edgeedge with one CrAl11Fe cuboctahedra, an edgeedge with one FeAl12 cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.59–2.87 Å. In the third Fe site, Fe is bonded to one Cr and eleven Al atoms to form FeAl11Cr cuboctahedra that share a cornercorner with one FeAl12 cuboctahedra, an edgeedge with one FeAl11Cr cuboctahedra, and a faceface with one CrAl11Fe cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.43–2.71 Å. In the fourth Fe site, Fe is bonded to one Cr and eleven Al atoms to form distorted FeAl11Cr cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra, edges with two FeAl11Cr cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.57–2.82 Å. In the fifth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.86 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–3.02 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to one Cr and eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.88 Å. In the eighth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.83 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.42–3.04 Å. In the tenth Fe site, Fe is bonded in a distorted q6 geometry to one Cr and nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.66 Å. In the eleventh Fe site, Fe is bonded to twelve Al atoms to form distorted FeAl12 cuboctahedra that share a cornercorner with one CrAl11Fe cuboctahedra, a cornercorner with one FeAl11Cr cuboctahedra, and edges with two FeAl11Cr cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.43–2.95 Å. There are seventy-three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.88 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to one Cr, two Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.07 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and four Al atoms. There are two shorter (2.80 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.96 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.07 Å. In the eighth Al site, Al is bonded in a distorted single-bond geometry to one Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.95 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to one Cr, three Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.73 Å. In the tenth Al site, Al is bonded in a 9-coordinate geometry to two Cr, one Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.78 Å. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.86 Å. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.97 Å. In the thirteenth Al site, Al is bonded in a 1-coordinate geometry to one Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–3.13 Å. In the fourteenth Al site, Al is bonded in a 1-coordinate geometry to one Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.99 Å. In the fifteenth Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and six Al atoms. There are two shorter (2.78 Å) and two longer (2.85 Å) Al–Al bond lengths. In the sixteenth Al site, Al is bonded in a 2-coordinate geometry to two Fe and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.95 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to two Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.09 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.08 Å. In the nineteenth Al site, Al is bonded in a 1-coordinate geometry to one Cr, two Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.09 Å. In the twentieth Al site, Al is bonded in a 9-coordinate geometry to two Cr, one Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.08 Å. In the twenty-first Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–3.00 Å. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to two Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.87 Å. In the twenty-third Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the twenty-fourth Al site, Al is bonded to six Cr, one Fe, and five Al atoms to form distorted AlAl5Cr6Fe cuboctahedra that share an edgeedge with one AlAl5Cr6Fe cuboctahedra and a faceface with one CrAl9Cr3 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.58 Å) Al–Al bond lengths. In the twenty-fifth Al site, Al is bonded in a 1-coordinate geometry to one Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.74 Å. In the twenty-sixth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–3.07 Å. In the twenty-seventh Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.82 Å. In the twenty-eighth Al site, Al is bonded in a 11-coordinate geometry to two Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.85 Å. In the twenty-ninth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–3.02 Å. In the thirtieth Al site, Al is bonded in a 11-coordinate geometry to one Cr, three Fe, and seven Al atoms. There are one shorter (2.60 Å) and two longer (2.65 Å) Al–Al bond lengths. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and four Al atoms. Both Al–Al bond lengths are 2.71 Å. In the thirty-second Al site, Al is bonded in a 11-coordinate geometry to two Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.90 Å. In the thirty-third Al site, Al is bonded in a 10-coordinate geometry to three Cr, two Fe, and five Al atoms. There are one shorter (2.58 Å) and two longer (2.73 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.94 Å. In the thirty-fifth Al site, Al is bonded in a 1-coordinate geometry to one Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.73 Å. In the thirty-sixth A
36 MATERIALS SCIENCE↗
Materials Data on Y3Al19Ni5 by Materials Project
Al19Ni5Y3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.11–3.35 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.06–3.42 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.34 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.41 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.43 Å. In the sixth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.41 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the fourth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.78 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the eighth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the ninth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. In the tenth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. There are thirty-eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. The Al–Al bond length is 3.16 Å. In the seventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.20 Å. In the ninth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–2.90 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.17 Å. In the twelfth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.78 Å. In the thirteenth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.09 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the sixteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.78 Å. In the eighteenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are two shorter (2.63 Å) and one longer (2.70 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are two shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.69 Å. In the twenty-second Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.83 Å) Al–Al bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.76 Å. In the twenty-fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. The Al–Al bond length is 2.88 Å. In the twenty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. The Al–Al bond length is 3.05 Å. In the twenty-sixth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twenty-seventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. The Al–Al bond length is 3.18 Å. In the twenty-eighth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.83 Å. In the twenty-ninth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the thirtieth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-third Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the thirty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. In the thirty-sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-eighth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom.
36 MATERIALS SCIENCE↗
Materials Data on Al53Fe17Si12 by Materials Project
Fe17Al53Si12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.55 Å. There are a spread of Fe–Si bond distances ranging from 2.25–2.28 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.40–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.27–2.31 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.44–2.59 Å. The Fe–Si bond length is 2.34 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.39–2.66 Å. The Fe–Si bond length is 2.33 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.63 Å. The Fe–Si bond length is 2.33 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.44–2.63 Å. The Fe–Si bond length is 2.33 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.39–2.65 Å. The Fe–Si bond length is 2.34 Å. In the eighth Fe site, Fe is bonded in a distorted q6 geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.33 Å. In the ninth Fe site, Fe is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.62–2.70 Å. There are twenty-seven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.74 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to three Fe, eight Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.60–3.07 Å. The Al–Si bond length is 2.77 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.86 Å) Al–Al bond lengths. The Al–Si bond length is 2.72 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.59–2.90 Å. The Al–Si bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Si bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.80–2.99 Å. The Al–Si bond length is 2.75 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.59–2.87 Å. The Al–Si bond length is 2.75 Å. In the ninth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.63–2.93 Å. The Al–Si bond length is 2.81 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.64–3.08 Å. The Al–Si bond length is 2.84 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.64–3.06 Å. The Al–Si bond length is 2.86 Å. In the twelfth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.66–2.92 Å. The Al–Si bond length is 2.79 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. The Al–Al bond length is 2.93 Å. The Al–Si bond length is 2.80 Å. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Fe, six Al, and one Si atom. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. The Al–Si bond length is 2.85 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and three Si atoms. The Al–Al bond length is 2.79 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.71 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.65–2.74 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and three Si atoms. The Al–Al bond length is 2.81 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.70 Å. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.63 Å. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the nineteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.64 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twentieth Al site, Al is bonded in a 2-coordinate geometry to two Fe, three Al, and three Si atoms. The Al–Al bond length is 2.77 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.72 Å. In the twenty-first Al site, Al is bonded in a cuboctahedral geometry to twelve Al atoms. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. There are one shorter (2.65 Å) and one longer (2.73 Å) Al–Si bond lengths. In the twenty-fourth Al site, Al is bonded in a 5-coordinate geometry to three Fe, four Al, and two Si atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. There are one shorter (2.63 Å) and one longer (2.75 Å) Al–Si bond lengths. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, six Al, and two Si atoms. The Al–Al bond length is 2.80 Å. There are one shorter (2.63 Å) and one longer (2.76 Å) Al–Si bond lengths. In the twenty-seventh Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Al–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom.
36 MATERIALS SCIENCE↗
Materials Data on Eu2Al42O65 by Materials Project
Eu2Al42O65 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.82 Å. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.94 Å. There are forty-two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.12 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.11 Å. In the fifth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the sixth Al site, Al is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. In the seventh Al site, Al is bonded in a trigonal non-coplanar geometry to three O atoms. All Al–O bond lengths are 1.77 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the eleventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is one shorter (1.79 Å) and three longer (1.84 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Al–O bond distances ranging from 1.78–1.91 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the fourteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. In the fifteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.11 Å. In the seventeenth Al site, Al is bonded in a trigonal planar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.73 Å. In the eighteenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.74–2.31 Å. In the nineteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.16 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.07 Å. In the twenty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the twenty-second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.01 Å. In the twenty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.78–2.12 Å. In the twenty-fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–2.19 Å. In the twenty-sixth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.41 Å. In the twenty-seventh Al site, Al is bonded in a trigonal planar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.70–1.72 Å. In the twenty-eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the twenty-ninth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.19 Å. In the thirtieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. In the thirty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. In the thirty-second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.79–1.86 Å. In the thirty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the thirty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the thirty-fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the thirty-sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the thirty-seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the thirty-eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the thirty-ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the fortieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the forty-first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the forty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. There are sixty-five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to four Al atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Eu and three Al atoms. In the twenty-second O site, O is bonded in a water-like geometry to two Al atoms. In the twenty-third O site, O is bonded in a water-like geometry to two Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Eu and two Al atoms. In the twenty-fifth O site, O is bonded in a 4
36 MATERIALS SCIENCE↗
Materials Data on Al37(Fe6Cu)2 by Materials Project
Al37(Fe6Cu)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.78 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.60 Å. There are a spread of Fe–Al bond distances ranging from 2.41–2.76 Å. In the third Fe site, Fe is bonded in a 11-coordinate geometry to one Cu and ten Al atoms. The Fe–Cu bond length is 2.82 Å. There are a spread of Fe–Al bond distances ranging from 2.42–2.82 Å. In the fourth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.88 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.62 Å. There are a spread of Fe–Al bond distances ranging from 2.44–2.64 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.65 Å. There are a spread of Fe–Al bond distances ranging from 2.44–2.61 Å. In the seventh Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.35–2.62 Å. In the eighth Fe site, Fe is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Fe–Cu bond length is 2.59 Å. There are a spread of Fe–Al bond distances ranging from 2.33–2.63 Å. In the ninth Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.44–2.70 Å. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.72 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.38–2.62 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to two Fe and eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.56–2.74 Å. There are twenty-six inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Fe and two equivalent Al atoms. Both Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent Fe and four Al atoms. There are two shorter (2.96 Å) and two longer (2.97 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three Fe and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Fe and two Al atoms. There are one shorter (2.67 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to three Fe, one Cu, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.87 Å. In the sixth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Cu, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.86 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.96 Å. In the eighth Al site, Al is bonded in a 8-coordinate geometry to two Fe, one Cu, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.99 Å. In the ninth Al site, Al is bonded in a 2-coordinate geometry to three Fe and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.85 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, one Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, one Cu, and one Al atom. The Al–Al bond length is 2.68 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to three Fe, one Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to three Fe and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.83 Å. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to three Fe and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fifteenth Al site, Al is bonded in a 4-coordinate geometry to four Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–2.89 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.56 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.56 Å) and one longer (2.75 Å) Al–Al bond lengths. In the eighteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Fe and two Al atoms. The Al–Al bond length is 2.71 Å. In the nineteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Fe and two Al atoms. The Al–Al bond length is 2.70 Å. In the twentieth Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. In the twenty-first Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. In the twenty-second Al site, Al is bonded in a 1-coordinate geometry to three Fe, one Cu, and two equivalent Al atoms. In the twenty-third Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. The Al–Al bond length is 2.51 Å. In the twenty-fourth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Al–Al bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to four Fe, one Cu, and six Al atoms. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms.
36 MATERIALS SCIENCE↗
Materials Data on Ca6MnAl11 by Materials Project
Ca6MnAl11 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.21 Å) and six longer (3.32 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, three equivalent Mn, and nine Al atoms. There are one shorter (3.36 Å) and three longer (3.48 Å) Ca–Ca bond lengths. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, three equivalent Mn, and nine Al atoms. There are one shorter (3.36 Å) and three longer (3.48 Å) Ca–Ca bond lengths. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.21 Å) and six longer (3.32 Å) Ca–Al bond lengths. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.50 Å. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the sixth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.50 Å. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the seventh Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.38 Å) and three longer (3.48 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.32–3.36 Å. In the eighth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.34 Å) and three longer (3.50 Å) Ca–Ca bond lengths. There are nine shorter (3.29 Å) and three longer (3.37 Å) Ca–Al bond lengths. In the ninth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.33 Å) and three longer (3.50 Å) Ca–Ca bond lengths. There are nine shorter (3.29 Å) and three longer (3.37 Å) Ca–Al bond lengths. In the tenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the eleventh Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the twelfth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the thirteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the fourteenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. The Ca–Ca bond length is 3.37 Å. There are a spread of Ca–Al bond distances ranging from 3.26–3.33 Å. In the fifteenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. The Ca–Ca bond length is 3.37 Å. There are a spread of Ca–Al bond distances ranging from 3.26–3.33 Å. In the sixteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.36 Å. In the seventeenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the eighteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.36 Å. In the nineteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.26 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twentieth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, three equivalent Mn, and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, three equivalent Mn, and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.25 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-third Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.31–3.35 Å. In the twenty-fourth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are nine shorter (3.31 Å) and three longer (3.35 Å) Ca–Al bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6MnAl5 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with fifteen AlCa6Al6 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.75 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with fifteen AlCa6Al6 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.75 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Mn2Al4 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.78 Å) Mn–Al bond lengths. There are twenty inequivalent Al sites. In the first Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6Mn2Al4 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the second Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6Al6 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the third Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the fourth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the fifth Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the sixth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, and faces with eighteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the seventh Al site, Al is bonded to six Ca, two Mn, and four equivalent Al atoms to form AlCa6Mn2Al4 cuboctahedra that share corners with four MnCa6Al6 cuboctahedra, corners with fourteen AlCa6MnAl5 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with six MnCa6Al6 cuboctahedra, and faces with twelve AlCa6MnAl5 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the ninth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.80–2.91 Å. In the tenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, and faces with eighteen AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.87 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. In the fourteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. In the fifteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with fifteen AlCa6MnAl5 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, a faceface with one MnCa6Al6 cuboctahedra, and faces with eighteen AlCa6MnAl5 cuboctahedra. In the sixteenth Al site, Al is bonded to six Ca an
36 MATERIALS SCIENCE↗