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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(AlZn)2 by Materials Project

CaAl2Zn2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Al atoms. All Ca–Zn bond lengths are 3.18 Å. All Ca–Al bond lengths are 3.51 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Ca, one Zn, and four equivalent Al atoms. The Zn–Zn bond length is 2.48 Å. All Zn–Al bond lengths are 2.62 Å. Al is bonded to four equivalent Ca, four equivalent Zn, and four equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing AlCa4Al4Zn4 cuboctahedra. All Al–Al bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlZn16 by Materials Project

Ca2Zn16Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.49 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eighteen Zn and one Al atom. There are a spread of Ca–Zn bond distances ranging from 3.22–3.49 Å. The Ca–Al bond length is 3.16 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to three Ca, eight Zn, and one Al atom to form a mixture of distorted edge, corner, and face-sharing ZnCa3AlZn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. The Zn–Al bond length is 2.88 Å. In the second Zn site, Zn is bonded to three Ca and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnCa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.87 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.03 Å. The Zn–Al bond length is 3.02 Å. In the fourth Zn site, Zn is bonded to two Ca, nine Zn, and one Al atom to form a mixture of edge, corner, and face-sharing ZnCa2AlZn9 cuboctahedra. The Zn–Zn bond length is 2.77 Å. The Zn–Al bond length is 2.79 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to one Ca, twelve Zn, and one Al atom. The Zn–Al bond length is 2.68 Å. Al is bonded in a 2-coordinate geometry to one Ca and thirteen Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlZn by Materials Project

Ca2ZnAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2ZnAl ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to one Zn and one Al atom. The Ca–Zn bond length is 3.18 Å. The Ca–Al bond length is 2.94 Å. Zn is bonded in a linear geometry to two equivalent Ca atoms. Al is bonded in a linear geometry to two equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4AlZn43 by Materials Project

Ca4Zn43Al crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Zn and two equivalent Al atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. Both Ca–Al bond lengths are 3.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.94 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.01 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. The Zn–Al bond length is 2.88 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.00 Å. The Zn–Al bond length is 2.89 Å. In the ninth Zn site, Zn is bonded in a distorted q6 geometry to nine Zn and one Al atom. The Zn–Zn bond length is 2.79 Å. The Zn–Al bond length is 2.82 Å. In the tenth Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and twelve Zn atoms. In the twelfth Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and twelve Zn atoms. Al is bonded in a 12-coordinate geometry to two equivalent Ca and twelve Zn atoms.

36 MATERIALS SCIENCE↗