BiFeO3 crystallizes in the monoclinic P2_1/m space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. Bi(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Fe(1) and four equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Fe(1) and four equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Fe(1) and two equivalent Bi(1) atoms.
BiFeO3 crystallizes in the monoclinic P2_1/m space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. There is one shorter (1.97 Å) and one longer (2.05 Å) Fe(1)-O(1) bond length. Both Fe(1)-O(2) bond lengths are 1.97 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe(1)-O(3) bond length. Bi(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. Both Bi(1)-O(3) bond lengths are 2.55 Å. There are two shorter (2.71 Å) and two longer (2.84 Å) Bi(1)-O(1) bond lengths. There are two shorter (2.78 Å) and two longer (2.82 Å) Bi(1)-O(2) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Fe(1) and four equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Fe(1) and four equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Fe(1) and two equivalent Bi(1) atoms.