Materials Data on Mg2Ni3P by Materials Project

Abstract

Mg2Ni3P crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg, nine equivalent Ni, and three equivalent P atoms. There are one shorter (2.72 Å) and three longer (3.01 Å) Mg–Mg bond lengths. There are three shorter (2.67 Å) and six longer (2.84 Å) Mg–Ni bond lengths. All Mg–P bond lengths are 2.91 Å. Ni is bonded to six equivalent Mg, four equivalent Ni, and two equivalent P atoms to form distorted NiMg6Ni4P2 cuboctahedra that share corners with four equivalent PMg6Ni6 cuboctahedra, corners with fourteen equivalent NiMg6Ni4P2 cuboctahedra, edges with six equivalent NiMg6Ni4P2 cuboctahedra, faces with six equivalent PMg6Ni6 cuboctahedra, and faces with twelve equivalent NiMg6Ni4P2 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. Both Ni–P bond lengths are 2.31 Å. P is bonded to six equivalent Mg and six equivalent Ni atoms to form distorted PMg6Ni6 cuboctahedra that share corners with six equivalent PMg6Ni6 cuboctahedra, corners with twelve equivalent NiMg6Ni4P2 cuboctahedra, edges with six equivalent PMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiMg6Ni4P2 cuboctahedra.