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DOE OSTI2020

Materials Data on CrNiAs by Materials Project

CrNiAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr2+ is bonded to five As3- atoms to form distorted CrAs5 trigonal bipyramids that share corners with six equivalent NiAs4 tetrahedra, corners with ten equivalent CrAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent CrAs5 trigonal bipyramids. There are one shorter (2.52 Å) and four longer (2.62 Å) Cr–As bond lengths. Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten equivalent NiAs4 tetrahedra, corners with six equivalent CrAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent CrAs5 trigonal bipyramids. There are two shorter (2.35 Å) and two longer (2.41 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Cr2+ and six equivalent Ni1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Cr2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr5NiAs3 by Materials Project

Cr5NiAs3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to two equivalent Ni and five As atoms. Both Cr–Ni bond lengths are 2.83 Å. There are one shorter (2.61 Å) and four longer (2.67 Å) Cr–As bond lengths. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.58 Å) and four longer (2.64 Å) Cr–As bond lengths. In the third Cr site, Cr is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Cr–As bond distances ranging from 2.43–2.47 Å. Ni is bonded in a 4-coordinate geometry to two equivalent Cr and four As atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Ni–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to eight Cr and one Ni atom. In the second As site, As is bonded in a 9-coordinate geometry to seven Cr and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗