Materials Data on MgNi3B by Materials Project

Abstract

MgNi3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ni atoms to form MgNi12 cuboctahedra that share corners with twelve equivalent MgNi12 cuboctahedra, faces with six equivalent MgNi12 cuboctahedra, and faces with eight equivalent BNi6 octahedra. All Mg–Ni bond lengths are 2.73 Å. Ni is bonded to four equivalent Mg and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing NiMg4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ni–B bond lengths are 1.93 Å. B is bonded to six equivalent Ni atoms to form BNi6 octahedra that share corners with six equivalent BNi6 octahedra and faces with eight equivalent MgNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.