Ba4NbMoCo2O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 two equivalent Nb(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with two equivalent Co(2)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mo(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Mo(1), and one Co(2) atom. In the third O site, O(3) is bonded to four equivalent Ba(1), one Nb(1), and one Co(2) atom to form distorted OBa4NbCo octahedra that share corners with two equivalent O(3)Ba4NbCo octahedra, corners with twelve equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(3)Ba4NbCo octahedra, and faces with four equivalent O(3)Ba4NbCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Mo(1), and one Co(1) atom to form distorted OBa4CoMo octahedra that share corners with two equivalent O(4)Ba4CoMo octahedra, corners with twelve equivalent O(3)Ba4NbCo octahedra, edges with two equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(3)Ba4NbCo octahedra, and faces with four equivalent O(4)Ba4CoMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°.
Ba4NbMoCo2O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 two equivalent Nb(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with two equivalent Co(2)O6 octahedra. Both Ba(1)-O(1) bond lengths are 2.91 Å. Both Ba(1)-O(2) bond lengths are 2.91 Å. All Ba(1)-O(3) bond lengths are 2.88 Å. All Ba(1)-O(4) bond lengths are 2.90 Å. Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Nb(1)-O(1) bond lengths are 2.10 Å. All Nb(1)-O(3) bond lengths are 2.00 Å. Mo(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Mo(1)-O(2) bond lengths are 1.92 Å. All Mo(1)-O(4) bond lengths are 1.98 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Co(1)-O(1) bond lengths are 1.96 Å. All Co(1)-O(4) bond lengths are 2.14 Å. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Co(2)-O(2) bond lengths are 2.14 Å. All Co(2)-O(3) bond lengths are 2.11 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Mo(1), and one Co(2) atom. In the third O site, O(3) is bonded to four equivalent Ba(1), one Nb(1), and one Co(2) atom to form distorted OBa4NbCo octahedra that share corners with two equivalent O(3)Ba4NbCo octahedra, corners with twelve equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(3)Ba4NbCo octahedra, and faces with four equivalent O(3)Ba4NbCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Mo(1), and one Co(1) atom to form distorted OBa4CoMo octahedra that share corners with two equivalent O(4)Ba4CoMo octahedra, corners with twelve equivalent O(3)Ba4NbCo octahedra, edges with two equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(3)Ba4NbCo octahedra, and faces with four equivalent O(4)Ba4CoMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°.