NdBaFe2O5 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5 square pyramids. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra are not tilted.
NdBaFe2O5 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5 square pyramids. All Ba(1)-O(2) bond lengths are 2.85 Å. All Ba(1)-O(1) bond lengths are 3.12 Å. Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Nd(1)-O(1) bond lengths are 2.51 Å. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. The Fe(1)-O(2) bond length is 2.04 Å. All Fe(1)-O(1) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra are not tilted.