BiFeO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Cmcm space group. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Bi(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BiO12 cuboctahedra that share corners with twelve equivalent Bi(1)O12 cuboctahedra, faces with six equivalent Bi(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 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.
BiFeO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Cmcm space group. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Fe(1)-O(2) bond lengths are 1.97 Å. There are two shorter (1.97 Å) and two longer (1.98 Å) Fe(1)-O(1) bond lengths. Bi(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BiO12 cuboctahedra that share corners with twelve equivalent Bi(1)O12 cuboctahedra, faces with six equivalent Bi(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. All Bi(1)-O(2) bond lengths are 2.79 Å. There are four shorter (2.77 Å) and four longer (2.81 Å) Bi(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 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.