Sm2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 33°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sm(1), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sm(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded to two equivalent Sm(1), one V(1), and one Fe(1) atom to form distorted corner-sharing OSm2VFe tetrahedra.
Sm2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. There is one shorter (2.32 Å) and one longer (2.39 Å) Sm(1)-O(3) bond length. There are a spread of Sm(1)-O(1) bond distances ranging from 2.36-2.76 Å. There are a spread of Sm(1)-O(2) bond distances ranging from 2.36-2.76 Å. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 33°. Both V(1)-O(1) bond lengths are 2.05 Å. Both V(1)-O(2) bond lengths are 2.05 Å. Both V(1)-O(3) bond lengths are 2.06 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 33°. Both Fe(1)-O(1) bond lengths are 2.05 Å. Both Fe(1)-O(2) bond lengths are 2.05 Å. Both Fe(1)-O(3) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sm(1), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sm(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded to two equivalent Sm(1), one V(1), and one Fe(1) atom to form distorted corner-sharing OSm2VFe tetrahedra.