ScFeO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Sc site, Sc(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sc(1), one Sc(2), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OSc2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent Sc(2), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent Sc(2), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom to form distorted corner-sharing OSc2Fe2 trigonal pyramids.
ScFeO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Sc(1)-O(1) bond length is 2.16 Å. The Sc(1)-O(4) bond length is 2.31 Å. The Sc(1)-O(5) bond length is 2.32 Å. The Sc(1)-O(6) bond length is 2.09 Å. There is one shorter (2.13 Å) and one longer (2.69 Å) Sc(1)-O(2) bond length. There is one shorter (2.14 Å) and one longer (2.68 Å) Sc(1)-O(3) bond length. In the second Sc site, Sc(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. The Sc(2)-O(1) bond length is 2.08 Å. The Sc(2)-O(2) bond length is 2.32 Å. The Sc(2)-O(3) bond length is 2.32 Å. The Sc(2)-O(6) bond length is 2.15 Å. There is one shorter (2.15 Å) and one longer (2.66 Å) Sc(2)-O(4) bond length. There is one shorter (2.13 Å) and one longer (2.70 Å) Sc(2)-O(5) bond length. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. Both Fe(1)-O(1) bond lengths are 1.95 Å. Both Fe(1)-O(3) bond lengths are 1.93 Å. Both Fe(1)-O(5) bond lengths are 1.91 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. Both Fe(2)-O(1) bond lengths are 2.07 Å. Both Fe(2)-O(2) bond lengths are 2.01 Å. Both Fe(2)-O(4) bond lengths are 2.00 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. Both Fe(3)-O(3) bond lengths are 2.00 Å. Both Fe(3)-O(5) bond lengths are 2.01 Å. Both Fe(3)-O(6) bond lengths are 2.06 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. Both Fe(4)-O(2) bond lengths are 1.91 Å. Both Fe(4)-O(4) bond lengths are 1.93 Å. Both Fe(4)-O(6) bond lengths are 1.95 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sc(1), one Sc(2), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OSc2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent Sc(2), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent Sc(2), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom to form distorted corner-sharing OSc2Fe2 trigonal pyramids.