Ba2Nd2Fe3CoO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4m2 space group. Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Fe(2)O6 octahedra, faces with two equivalent Fe(3)O6 octahedra, and faces with two equivalent Co(1)O6 octahedra. Nd(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Fe(2)O6 octahedra, faces with two equivalent Fe(3)O6 octahedra, and faces with two equivalent Co(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Fe site, Fe(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(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 to two equivalent Ba(1), two equivalent Nd(1), one Fe(1), and one Co(1) atom to form distorted OBa2Nd2FeCo octahedra that share corners with two equivalent O(1)Ba2Nd2FeCo octahedra, corners with four equivalent O(4)Ba2Nd2Fe2 octahedra, corners with four equivalent O(3)Ba2Nd2FeCo octahedra, edges with two equivalent O(1)Ba2Nd2FeCo octahedra, faces with two equivalent O(4)Ba2Nd2Fe2 octahedra, faces with two equivalent O(3)Ba2Nd2FeCo octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Nd(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(2), and one Co(1) atom to form distorted OBa2Nd2FeCo octahedra that share corners with six equivalent O(3)Ba2Nd2FeCo octahedra, corners with eight equivalent O(1)Ba2Nd2FeCo octahedra, edges with four equivalent O(4)Ba2Nd2Fe2 octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(1), and one Fe(3) atom to form distorted OBa2Nd2Fe2 octahedra that share corners with six equivalent O(4)Ba2Nd2Fe2 octahedra, corners with eight equivalent O(1)Ba2Nd2FeCo octahedra, edges with four equivalent O(3)Ba2Nd2FeCo octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°.
Ba2Nd2Fe3CoO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4m2 space group. Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Fe(2)O6 octahedra, faces with two equivalent Fe(3)O6 octahedra, and faces with two equivalent Co(1)O6 octahedra. Both Ba(1)-O(3) bond lengths are 2.78 Å. Both Ba(1)-O(4) bond lengths are 2.78 Å. All Ba(1)-O(1) bond lengths are 2.79 Å. All Ba(1)-O(2) bond lengths are 2.80 Å. Nd(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Fe(2)O6 octahedra, faces with two equivalent Fe(3)O6 octahedra, and faces with two equivalent Co(1)O6 octahedra. Both Nd(1)-O(3) bond lengths are 2.78 Å. Both Nd(1)-O(4) bond lengths are 2.78 Å. All Nd(1)-O(1) bond lengths are 2.77 Å. All Nd(1)-O(2) bond lengths are 2.82 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(1)-O(4) bond lengths are 1.97 Å. All Fe(1)-O(1) bond lengths are 2.01 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(2)-O(3) bond lengths are 2.01 Å. All Fe(2)-O(2) bond lengths are 1.97 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(3)-O(4) bond lengths are 2.00 Å. All Fe(3)-O(2) bond lengths are 1.97 Å. Co(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Co(1)-O(3) bond lengths are 1.96 Å. All Co(1)-O(1) bond lengths are 1.93 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(1), and one Co(1) atom to form distorted OBa2Nd2FeCo octahedra that share corners with two equivalent O(1)Ba2Nd2FeCo octahedra, corners with four equivalent O(4)Ba2Nd2Fe2 octahedra, corners with four equivalent O(3)Ba2Nd2FeCo octahedra, edges with two equivalent O(1)Ba2Nd2FeCo octahedra, faces with two equivalent O(4)Ba2Nd2Fe2 octahedra, faces with two equivalent O(3)Ba2Nd2FeCo octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Nd(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(2), and one Co(1) atom to form distorted OBa2Nd2FeCo octahedra that share corners with six equivalent O(3)Ba2Nd2FeCo octahedra, corners with eight equivalent O(1)Ba2Nd2FeCo octahedra, edges with four equivalent O(4)Ba2Nd2Fe2 octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(1), and one Fe(3) atom to form distorted OBa2Nd2Fe2 octahedra that share corners with six equivalent O(4)Ba2Nd2Fe2 octahedra, corners with eight equivalent O(1)Ba2Nd2FeCo octahedra, edges with four equivalent O(3)Ba2Nd2FeCo octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°.