YFeO3 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form corner-sharing FeO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to three equivalent Y(1) and one Fe(1) atom to form a mixture of corner and edge-sharing OY3Fe tetrahedra.
YFeO3 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. All Y(1)-O(2) bond lengths are 2.27 Å. Fe(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form corner-sharing FeO5 trigonal bipyramids. Both Fe(1)-O(2) bond lengths are 1.92 Å. There is one shorter (2.04 Å) and two longer (2.05 Å) Fe(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to three equivalent Y(1) and one Fe(1) atom to form a mixture of corner and edge-sharing OY3Fe tetrahedra.