Materials Data on MgNi3C by Materials Project

Abstract

MgCNi3 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 CNi6 octahedra. All Mg–Ni bond lengths are 2.69 Å. Ni is bonded in a distorted linear geometry to four equivalent Mg and two equivalent C atoms. Both Ni–C bond lengths are 1.91 Å. C is bonded to six equivalent Ni atoms to form CNi6 octahedra that share corners with six equivalent CNi6 octahedra and faces with eight equivalent MgNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.