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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al5CuSe8 by Materials Project

CuAl5Se8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent AlSe6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cu–Se bond lengths are 2.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–Se bond lengths are 2.47 Å. In the second Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent AlSe4 tetrahedra, and edges with six equivalent AlSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.65 Å) Al–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCuSe2 by Materials Project

CuAlSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form corner-sharing SeAl2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(CuSe2)3 by Materials Project

Al(CuSe2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se1- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra and corners with four CuSe4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.39 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se1- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.39 Å. Al3+ is bonded to four equivalent Se1- atoms to form AlSe4 tetrahedra that share corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.41 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a water-like geometry to two equivalent Cu1+ atoms. In the second Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗