Ba3Fe2O5Br 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) 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. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent Br(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 Ba(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Fe(1) atoms. Br(1) is bonded in a body-centered cubic geometry to eight equivalent Ba(2) atoms.
Ba3Fe2O5Br 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) 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 2.94 Å. All Ba(1)-O(1) bond lengths are 3.11 Å. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. All Ba(2)-O(1) bond lengths are 2.59 Å. All Ba(2)-Br(1) bond lengths are 3.71 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 1.94 Å. All Fe(1)-O(1) bond lengths are 2.11 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 Ba(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Fe(1) atoms. Br(1) is bonded in a body-centered cubic geometry to eight equivalent Ba(2) atoms.