Ba4Sr(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Sr(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(3), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with five equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Fe(2)O6 octahedra, and faces with four equivalent Fe(3)O6 octahedra. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and four equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with five equivalent Fe(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, and faces with eight equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1), one Fe(1), and one Fe(2) atom to form distorted OBa4Fe2 octahedra that share  a cornercorner with one O(3)Ba4Fe2 octahedra, corners with four equivalent O(2)Ba4Fe2 octahedra, corners with eight equivalent O(4)Ba2Sr2Fe2 octahedra, corners with eight equivalent O(5)Ba4Fe2 octahedra, edges with four equivalent O(2)Ba4Fe2 octahedra, faces with four equivalent O(4)Ba2Sr2Fe2 octahedra, and faces with four equivalent O(5)Ba4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to four equivalent Ba(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 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 Sr(1), and two equivalent Fe(1) atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with four equivalent O(2)Ba4Fe2 octahedra, corners with six equivalent O(5)Ba4Fe2 octahedra, corners with eight equivalent O(4)Ba2Sr2Fe2 octahedra,  an edgeedge with one O(5)Ba4Fe2 octahedra, edges with three equivalent O(4)Ba2Sr2Fe2 octahedra, faces with two equivalent O(2)Ba4Fe2 octahedra, and faces with four equivalent O(4)Ba2Sr2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(2) atoms to form distorted OBa4Fe2 octahedra that share corners with two equivalent O(5)Ba4Fe2 octahedra, corners with four equivalent O(2)Ba4Fe2 octahedra, corners with four equivalent O(3)Ba4Fe2 octahedra, corners with six equivalent O(4)Ba2Sr2Fe2 octahedra, corners with six equivalent O(6)Ba4Fe2 octahedra,  an edgeedge with one O(4)Ba2Sr2Fe2 octahedra,  an edgeedge with one O(6)Ba4Fe2 octahedra, edges with two equivalent O(5)Ba4Fe2 octahedra, faces with two equivalent O(2)Ba4Fe2 octahedra, faces with two equivalent O(3)Ba4Fe2 octahedra, and faces with four equivalent O(5)Ba4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the sixth O site, O(6) is bonded to four equivalent Ba(2) and two equivalent Fe(3) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Ba4Sr(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Sr(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. All Ba(1)-O(2) bond lengths are 2.84 Å. All Ba(1)-O(4) bond lengths are 2.89 Å. All Ba(1)-O(5) bond lengths are 2.85 Å. In the second Ba site, Ba(2) is bonded to four equivalent O(3), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with five equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Fe(2)O6 octahedra, and faces with four equivalent Fe(3)O6 octahedra. All Ba(2)-O(3) bond lengths are 2.84 Å. All Ba(2)-O(5) bond lengths are 2.86 Å. All Ba(2)-O(6) bond lengths are 2.84 Å. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.84 Å. All Sr(1)-O(4) bond lengths are 2.76 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and four equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with five equivalent Fe(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(2) bond length is 1.98 Å. All Fe(1)-O(4) bond lengths are 2.01 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Fe(2)-O(2) bond length is 2.08 Å. The Fe(2)-O(3) bond length is 2.03 Å. All Fe(2)-O(5) bond lengths are 2.01 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, and faces with eight equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(3)-O(3) bond lengths are 2.00 Å. All Fe(3)-O(6) bond lengths are 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1), one Fe(1), and one Fe(2) atom to form distorted OBa4Fe2 octahedra that share  a cornercorner with one O(3)Ba4Fe2 octahedra, corners with four equivalent O(2)Ba4Fe2 octahedra, corners with eight equivalent O(4)Ba2Sr2Fe2 octahedra, corners with eight equivalent O(5)Ba4Fe2 octahedra, edges with four equivalent O(2)Ba4Fe2 octahedra, faces with four equivalent O(4)Ba2Sr2Fe2 octahedra, and faces with four equivalent O(5)Ba4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to four equivalent Ba(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 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 Sr(1), and two equivalent Fe(1) atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with four equivalent O(2)Ba4Fe2 octahedra, corners with six equivalent O(5)Ba4Fe2 octahedra, corners with eight equivalent O(4)Ba2Sr2Fe2 octahedra,  an edgeedge with one O(5)Ba4Fe2 octahedra, edges with three equivalent O(4)Ba2Sr2Fe2 octahedra, faces with two equivalent O(2)Ba4Fe2 octahedra, and faces with four equivalent O(4)Ba2Sr2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(2) atoms to form distorted OBa4Fe2 octahedra that share corners with two equivalent O(5)Ba4Fe2 octahedra, corners with four equivalent O(2)Ba4Fe2 octahedra, corners with four equivalent O(3)Ba4Fe2 octahedra, corners with six equivalent O(4)Ba2Sr2Fe2 octahedra, corners with six equivalent O(6)Ba4Fe2 octahedra,  an edgeedge with one O(4)Ba2Sr2Fe2 octahedra,  an edgeedge with one O(6)Ba4Fe2 octahedra, edges with two equivalent O(5)Ba4Fe2 octahedra, faces with two equivalent O(2)Ba4Fe2 octahedra, faces with two equivalent O(3)Ba4Fe2 octahedra, and faces with four equivalent O(5)Ba4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the sixth O site, O(6) is bonded to four equivalent Ba(2) and two equivalent Fe(3) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.