Materials Data on SiNi3Mo2 by Materials Project

Abstract

Mo2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded in a 12-coordinate geometry to four equivalent Mo, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.81 Å) and three longer (2.90 Å) Mo–Mo bond lengths. There are three shorter (2.72 Å) and six longer (2.76 Å) Mo–Ni bond lengths. All Mo–Si bond lengths are 2.78 Å. Ni is bonded to six equivalent Mo, four equivalent Ni, and two equivalent Si atoms to form NiSi2Ni4Mo6 cuboctahedra that share corners with four equivalent SiNi6Mo6 cuboctahedra, corners with fourteen equivalent NiSi2Ni4Mo6 cuboctahedra, edges with six equivalent NiSi2Ni4Mo6 cuboctahedra, faces with six equivalent SiNi6Mo6 cuboctahedra, and faces with twelve equivalent NiSi2Ni4Mo6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.41 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.34 Å. Si is bonded to six equivalent Mo and six equivalent Ni atoms to form SiNi6Mo6 cuboctahedra that share corners with twelve equivalent NiSi2Ni4Mo6 cuboctahedra, edges with six equivalent SiNi6Mo6 cuboctahedra, faces with two equivalent SiNi6Mo6 cuboctahedra, and faces with eighteen equivalent NiSi2Ni4Mo6 cuboctahedra.