BiFeO3 crystallizes in the tetragonal P4mm space group. Fe(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Bi(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Fe(1) and four equivalent Bi(1) atoms. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OFe2Bi2 tetrahedra.
BiFeO3 crystallizes in the tetragonal P4mm space group. Fe(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. The Fe(1)-O(1) bond length is 1.86 Å. All Fe(1)-O(2) bond lengths are 2.01 Å. Bi(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Bi(1)-O(1) bond lengths are 2.81 Å. All Bi(1)-O(2) bond lengths are 2.33 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Fe(1) and four equivalent Bi(1) atoms. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OFe2Bi2 tetrahedra.