BiFeO3 is Esseneite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 16-37°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(7), and four equivalent O(3) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to one O(1), one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), one Bi(2), and one Bi(3) atom. In the second O site, O(5) is bonded to two equivalent Fe(2) and two equivalent Bi(2) atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 trigonal pyramids. In the third O site, O(6) is bonded to two equivalent Fe(2) and two equivalent Bi(3) atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 tetrahedra. In the fourth O site, O(7) is bonded to two equivalent Fe(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OFe2Bi2 trigonal pyramids. In the fifth O site, O(1) is bonded to two equivalent Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of corner and edge-sharing OFe2Bi2 tetrahedra. In the sixth O site, O(2) is bonded in a distorted linear geometry to two equivalent Fe(2) and two equivalent Bi(2) atoms. In the seventh O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), and two equivalent Bi(1) atoms.
BiFeO3 is Esseneite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. Both Fe(1)-O(3) bond lengths are 2.07 Å. Both Fe(1)-O(4) bond lengths are 2.02 Å. Both Fe(1)-O(7) bond lengths are 2.04 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 16-37°. The Fe(2)-O(1) bond length is 2.06 Å. The Fe(2)-O(2) bond length is 1.98 Å. The Fe(2)-O(3) bond length is 2.00 Å. The Fe(2)-O(4) bond length is 2.13 Å. The Fe(2)-O(5) bond length is 2.10 Å. The Fe(2)-O(6) bond length is 2.10 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(7), and four equivalent O(3) atoms. The Bi(1)-O(1) bond length is 2.31 Å. The Bi(1)-O(7) bond length is 2.31 Å. There are two shorter (2.35 Å) and two longer (2.75 Å) Bi(1)-O(3) bond lengths. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to one O(1), one O(7), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. The Bi(2)-O(1) bond length is 2.31 Å. The Bi(2)-O(7) bond length is 2.53 Å. Both Bi(2)-O(2) bond lengths are 2.77 Å. Both Bi(2)-O(4) bond lengths are 2.72 Å. Both Bi(2)-O(5) bond lengths are 2.30 Å. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(6) atoms. Both Bi(3)-O(4) bond lengths are 2.20 Å. There is one shorter (2.29 Å) and one longer (2.42 Å) Bi(3)-O(6) bond length. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), one Bi(2), and one Bi(3) atom. In the second O site, O(5) is bonded to two equivalent Fe(2) and two equivalent Bi(2) atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 trigonal pyramids. In the third O site, O(6) is bonded to two equivalent Fe(2) and two equivalent Bi(3) atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 tetrahedra. In the fourth O site, O(7) is bonded to two equivalent Fe(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OFe2Bi2 trigonal pyramids. In the fifth O site, O(1) is bonded to two equivalent Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of corner and edge-sharing OFe2Bi2 tetrahedra. In the sixth O site, O(2) is bonded in a distorted linear geometry to two equivalent Fe(2) and two equivalent Bi(2) atoms. In the seventh O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), and two equivalent Bi(1) atoms.