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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaAl4 by Materials Project

Al4Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.33 Å) and eight longer (3.55 Å) Ca–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ca and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCa4Al8 cuboctahedra. There are four shorter (2.66 Å) and four longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ca and five Al atoms. The Al–Al bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al3 by Materials Project

Ca8Al3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.25–3.52 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.13–3.60 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.16–3.62 Å. In the fourth Ca site, Ca is bonded in a 2-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.64 Å. In the fifth Ca site, Ca is bonded in a distorted bent 120 degrees geometry to three Al atoms. There are a spread of Ca–Al bond distances ranging from 3.31–3.67 Å. In the sixth Ca site, Ca is bonded in a 2-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.57 Å. In the seventh Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. There are a spread of Ca–Al bond distances ranging from 3.24–3.40 Å. In the eighth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. There are a spread of Ca–Al bond distances ranging from 3.23–3.36 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Ca atoms. In the second Al site, Al is bonded in a distorted q6 geometry to ten Ca atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to ten Ca atoms. In the fourth Al site, Al is bonded in a 10-coordinate geometry to ten Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca13Al14 by Materials Project

Al14Ca13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Ca–Al bond distances ranging from 3.19–3.56 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to seven Al atoms. There are a spread of Ca–Al bond distances ranging from 3.11–3.50 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to nine Al atoms. There are a spread of Ca–Al bond distances ranging from 3.22–3.63 Å. In the fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ca–Al bond distances ranging from 3.23–3.47 Å. In the fifth Ca site, Ca is bonded in a distorted square co-planar geometry to four Al atoms. There are two shorter (3.32 Å) and two longer (3.48 Å) Ca–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ca and three Al atoms. There are two shorter (2.78 Å) and one longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Ca and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Ca and three Al atoms. The Al–Al bond length is 2.88 Å. In the fourth Al site, Al is bonded to eight Ca and four Al atoms to form a mixture of distorted edge and face-sharing AlCa8Al4 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to seven Ca and three Al atoms. The Al–Al bond length is 2.68 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to seven Ca and two equivalent Al atoms.

36 MATERIALS SCIENCE↗