Materials Data on DyNiAs by Materials Project

Abstract

DyNiAs 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 Dy sites. In the first Dy site, Dy is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing DyNi6As6 cuboctahedra. All Dy–Ni bond lengths are 2.95 Å. All Dy–As bond lengths are 3.09 Å. In the second Dy site, Dy is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing DyNi6As6 cuboctahedra. All Dy–Ni bond lengths are 3.14 Å. All Dy–As bond lengths are 2.99 Å. Ni is bonded in a 3-coordinate geometry to six Dy and three equivalent As atoms. All Ni–As bond lengths are 2.35 Å. As is bonded in a 3-coordinate geometry to six Dy and three equivalent Ni atoms.