MgCNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to twelve equivalent Ni(1) atoms to form MgNi12 cuboctahedra that share corners with twelve equivalent Mg(1)Ni12 cuboctahedra, faces with six equivalent Mg(1)Ni12 cuboctahedra, and faces with eight equivalent C(1)Ni6 octahedra. Ni(1) is bonded in a distorted linear geometry to four equivalent Mg(1) and two equivalent C(1) atoms. C(1) is bonded to six equivalent Ni(1) atoms to form CNi6 octahedra that share corners with six equivalent C(1)Ni6 octahedra and faces with eight equivalent Mg(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted.
MgCNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to twelve equivalent Ni(1) atoms to form MgNi12 cuboctahedra that share corners with twelve equivalent Mg(1)Ni12 cuboctahedra, faces with six equivalent Mg(1)Ni12 cuboctahedra, and faces with eight equivalent C(1)Ni6 octahedra. All Mg(1)-Ni(1) bond lengths are 2.68 Å. Ni(1) is bonded in a distorted linear geometry to four equivalent Mg(1) and two equivalent C(1) atoms. Both Ni(1)-C(1) bond lengths are 1.89 Å. C(1) is bonded to six equivalent Ni(1) atoms to form CNi6 octahedra that share corners with six equivalent C(1)Ni6 octahedra and faces with eight equivalent Mg(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted.