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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al5CuS8 by Materials Project

CuAl5S8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.29 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.36 Å) and three longer (2.50 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Al3+ atoms. In the second S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(CuS2)3 by Materials Project

Al(CuS2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra and corners with four CuS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.26 Å) Cu–S bond lengths. In the second Cu3+ site, Cu3+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Cu–S bond lengths are 2.25 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with eight CuS4 tetrahedra. All Al–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Cu3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlCu by Materials Project

ErCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.88 Å) and four longer (2.90 Å) Er–Cu bond lengths. There are two shorter (3.16 Å) and four longer (3.21 Å) Er–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Al atoms. All Cu–Al bond lengths are 2.59 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms. All Cu–Al bond lengths are 2.73 Å. Al is bonded in a 12-coordinate geometry to six equivalent Er, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCuS2 by Materials Project

CuAlS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with nine equivalent AlS6 octahedra, corners with six equivalent CuS4 tetrahedra, and a faceface with one AlS6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are one shorter (2.26 Å) and three longer (2.36 Å) Cu–S bond lengths. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with nine equivalent CuS4 tetrahedra, edges with six equivalent AlS6 octahedra, and a faceface with one CuS4 tetrahedra. There are three shorter (2.39 Å) and three longer (2.56 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent Al3+ atoms to form distorted corner-sharing SAl3Cu tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu1+ and three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCuS2 by Materials Project

CuAlS2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cu–S bond lengths are 2.68 Å. Al3+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Al–S bond lengths are 2.68 Å. S2- is bonded in a body-centered cubic geometry to four equivalent Cu1+ and four equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗