Materials Data on ErNiAs by Materials Project

Abstract

ErNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing ErNi6As6 cuboctahedra. All Er–Ni bond lengths are 2.91 Å. All Er–As bond lengths are 3.06 Å. In the second Er site, Er is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing ErNi6As6 cuboctahedra. All Er–Ni bond lengths are 3.12 Å. All Er–As bond lengths are 2.97 Å. Ni is bonded in a 3-coordinate geometry to six Er and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six Er and three equivalent Ni atoms.