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DOE OSTI2020

Materials Data on SrCuAs by Materials Project

SrCuAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Sr–As bond lengths are 3.27 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.48 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr(CuAs)2 by Materials Project

SrCu2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Sr–As bond lengths are 3.30 Å. Cu2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.49 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Cu2+, and one As3- atom. The As–As bond length is 2.76 Å.

36 MATERIALS SCIENCE↗