BaFe2PbO5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), three equivalent O(5), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Fe(1)O6 octahedra, and faces with two equivalent Fe(2)O5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Ba(1)O12 cuboctahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 10-13°. Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(5) is bonded to three equivalent Ba(1), two equivalent Fe(1), and one Pb(1) atom to form distorted OBa3Fe2Pb octahedra that share corners with four equivalent O(5)Ba3Fe2Pb octahedra, corners with four equivalent O(4)Ba4Fe2 octahedra, edges with two equivalent O(5)Ba3Fe2Pb octahedra, and faces with four equivalent O(4)Ba4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 6-58°. In the second O site, O(1) is bonded in a distorted T-shaped geometry to one Ba(1), three equivalent Fe(2), and one Pb(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Fe(1), one Fe(2), and two equivalent Pb(1) atoms. In the fourth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Fe(1), one Fe(2), and two equivalent Pb(1) atoms. In the fifth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form distorted OBa4Fe2 octahedra that share corners with four equivalent O(5)Ba3Fe2Pb octahedra, corners with four equivalent O(4)Ba4Fe2 octahedra, edges with two equivalent O(4)Ba4Fe2 octahedra, faces with two equivalent O(4)Ba4Fe2 octahedra, and faces with four equivalent O(5)Ba3Fe2Pb octahedra. The corner-sharing octahedral tilt angles range from 57-59°.
BaFe2PbO5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), three equivalent O(5), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Fe(1)O6 octahedra, and faces with two equivalent Fe(2)O5 trigonal bipyramids. The Ba(1)-O(1) bond length is 3.19 Å. Both Ba(1)-O(2) bond lengths are 3.03 Å. Both Ba(1)-O(3) bond lengths are 2.98 Å. There are a spread of Ba(1)-O(5) bond distances ranging from 2.93-2.99 Å. There are two shorter (2.86 Å) and two longer (2.87 Å) Ba(1)-O(4) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. The Fe(1)-O(2) bond length is 2.18 Å. The Fe(1)-O(3) bond length is 2.20 Å. Both Fe(1)-O(4) bond lengths are 2.00 Å. Both Fe(1)-O(5) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Ba(1)O12 cuboctahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 10-13°. The Fe(2)-O(2) bond length is 1.97 Å. The Fe(2)-O(3) bond length is 1.91 Å. There is one shorter (2.01 Å) and two longer (2.06 Å) Fe(2)-O(1) bond lengths. Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms. The Pb(1)-O(1) bond length is 2.74 Å. The Pb(1)-O(5) bond length is 2.29 Å. Both Pb(1)-O(2) bond lengths are 2.54 Å. Both Pb(1)-O(3) bond lengths are 2.64 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded to three equivalent Ba(1), two equivalent Fe(1), and one Pb(1) atom to form distorted OBa3Fe2Pb octahedra that share corners with four equivalent O(5)Ba3Fe2Pb octahedra, corners with four equivalent O(4)Ba4Fe2 octahedra, edges with two equivalent O(5)Ba3Fe2Pb octahedra, and faces with four equivalent O(4)Ba4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 6-58°. In the second O site, O(1) is bonded in a distorted T-shaped geometry to one Ba(1), three equivalent Fe(2), and one Pb(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Fe(1), one Fe(2), and two equivalent Pb(1) atoms. In the fourth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Fe(1), one Fe(2), and two equivalent Pb(1) atoms. In the fifth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form distorted OBa4Fe2 octahedra that share corners with four equivalent O(5)Ba3Fe2Pb octahedra, corners with four equivalent O(4)Ba4Fe2 octahedra, edges with two equivalent O(4)Ba4Fe2 octahedra, faces with two equivalent O(4)Ba4Fe2 octahedra, and faces with four equivalent O(5)Ba3Fe2Pb octahedra. The corner-sharing octahedral tilt angles range from 57-59°.