BaNdFeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Nd(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(4), and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)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 octahedral tilt angles range from 0-10°. Co(1) is bonded to one O(1), one O(4), and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Fe(1)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 octahedral tilt angles range from 0-12°. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Fe(1), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Nd(1), one Fe(1), and one Co(1) atom.
BaNdFeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.77 Å. All Ba(1)-O(2) bond lengths are 2.92 Å. All Ba(1)-O(3) bond lengths are 2.95 Å. Nd(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. All Nd(1)-O(2) bond lengths are 2.61 Å. All Nd(1)-O(3) bond lengths are 2.66 Å. All Nd(1)-O(4) bond lengths are 2.76 Å. Fe(1) is bonded to one O(1), one O(4), and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)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 octahedral tilt angles range from 0-10°. The Fe(1)-O(1) bond length is 1.99 Å. The Fe(1)-O(4) bond length is 2.00 Å. All Fe(1)-O(3) bond lengths are 1.96 Å. Co(1) is bonded to one O(1), one O(4), and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Fe(1)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 octahedral tilt angles range from 0-12°. The Co(1)-O(1) bond length is 2.01 Å. The Co(1)-O(4) bond length is 1.92 Å. All Co(1)-O(2) bond lengths are 1.97 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Fe(1), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Nd(1), one Fe(1), and one Co(1) atom.