Materials Data on YNiP by Materials Project

Abstract

YNiP 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 Y sites. In the first Y site, Y is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of face and edge-sharing YNi6P6 cuboctahedra. All Y–Ni bond lengths are 3.01 Å. All Y–P bond lengths are 2.95 Å. In the second Y site, Y is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of face and edge-sharing YNi6P6 cuboctahedra. All Y–Ni bond lengths are 2.96 Å. All Y–P bond lengths are 3.01 Å. Ni is bonded in a 3-coordinate geometry to six Y and three equivalent P atoms. All Ni–P bond lengths are 2.26 Å. P is bonded in a 3-coordinate geometry to six Y and three equivalent Ni atoms.