Ba2NiMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Ba(1), one Mo(1), and one Ni(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4NiMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Ba2NiMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.89 Å. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mo(1)-O(1) bond lengths are 1.96 Å. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ni(1)-O(1) bond lengths are 2.13 Å. O(1) is bonded to four equivalent Ba(1), one Mo(1), and one Ni(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4NiMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°.