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DOE OSTI2020

Materials Data on Ca(Cu2As)2 by Materials Project

Ca(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form edge-sharing CaAs6 octahedra. All Ca–As bond lengths are 3.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (2.46 Å) and three longer (2.81 Å) Cu–As bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.46 Å. As3- is bonded in a 10-coordinate geometry to three equivalent Ca2+ and seven Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaCuAs by Materials Project

CaCuAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing CaAs6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ca–As bond lengths are 3.13 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.42 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca(CuAs)2 by Materials Project

Ca(CuAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ca–As bond lengths are 3.19 Å. Cu2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.47 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu2+, and one As3- atom. The As–As bond length is 2.64 Å.

36 MATERIALS SCIENCE↗