Materials Data on CoNiAs by Materials Project

Abstract

CoNiAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Co1+ is bonded to five As3- atoms to form distorted CoAs5 trigonal bipyramids that share corners with six equivalent NiAs4 tetrahedra, corners with ten equivalent CoAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent CoAs5 trigonal bipyramids. There are one shorter (2.38 Å) and four longer (2.54 Å) Co–As bond lengths. Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten equivalent NiAs4 tetrahedra, corners with six equivalent CoAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent CoAs5 trigonal bipyramids. There are two shorter (2.28 Å) and two longer (2.33 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 Co1+ and six equivalent Ni2+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Co1+ and three equivalent Ni2+ atoms.