Materials Data on LuNiP by Materials Project

Abstract

LuNiP 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 Lu sites. In the first Lu site, Lu is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing LuNi6P6 cuboctahedra. All Lu–Ni bond lengths are 2.96 Å. All Lu–P bond lengths are 2.87 Å. In the second Lu site, Lu is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing LuNi6P6 cuboctahedra. All Lu–Ni bond lengths are 2.86 Å. All Lu–P bond lengths are 2.95 Å. Ni is bonded in a 3-coordinate geometry to six Lu and three equivalent P atoms. All Ni–P bond lengths are 2.22 Å. P is bonded in a 3-coordinate geometry to six Lu and three equivalent Ni atoms.