Materials Data on ZrNiAs by Materials Project

Abstract

ZrNiAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent ZrAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.78–2.81 Å. Ni1+ is bonded to four equivalent As3- atoms to form NiAs4 tetrahedra that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent ZrAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.38–2.49 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Ni1+ atoms.