Materials Data on Ni3Mo2P by Materials Project

Abstract

Mo2Ni3P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded in a 9-coordinate geometry to four equivalent Mo, nine equivalent Ni, and three equivalent P atoms. There are one shorter (2.75 Å) and three longer (2.90 Å) Mo–Mo bond lengths. There are three shorter (2.69 Å) and six longer (2.75 Å) Mo–Ni bond lengths. All Mo–P bond lengths are 2.79 Å. Ni is bonded to six equivalent Mo, four equivalent Ni, and two equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing NiNi4Mo6P2 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Ni–Ni bond lengths. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 12-coordinate geometry to six equivalent Mo and six equivalent Ni atoms.