La2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one V(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one V(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one V(2), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one V(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one V(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one V(2), and one Fe(2) atom.
La2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. The La(1)-O(1) bond length is 2.53 Å. The La(1)-O(2) bond length is 2.40 Å. The La(1)-O(3) bond length is 2.65 Å. The La(1)-O(5) bond length is 2.67 Å. There is one shorter (2.41 Å) and one longer (2.82 Å) La(1)-O(4) bond length. There is one shorter (2.45 Å) and one longer (2.83 Å) La(1)-O(6) bond length. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. The La(2)-O(1) bond length is 2.40 Å. The La(2)-O(2) bond length is 2.54 Å. The La(2)-O(4) bond length is 2.63 Å. The La(2)-O(6) bond length is 2.63 Å. There is one shorter (2.43 Å) and one longer (2.82 Å) La(2)-O(3) bond length. There is one shorter (2.46 Å) and one longer (2.82 Å) La(2)-O(5) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. Both V(1)-O(2) bond lengths are 2.03 Å. Both V(1)-O(4) bond lengths are 1.98 Å. Both V(1)-O(5) bond lengths are 1.91 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. Both V(2)-O(1) bond lengths are 2.02 Å. Both V(2)-O(3) bond lengths are 2.08 Å. Both V(2)-O(6) bond lengths are 2.05 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. Both Fe(1)-O(1) bond lengths are 2.07 Å. Both Fe(1)-O(4) bond lengths are 2.15 Å. Both Fe(1)-O(5) bond lengths are 2.19 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. Both Fe(2)-O(2) bond lengths are 2.06 Å. Both Fe(2)-O(3) bond lengths are 2.02 Å. Both Fe(2)-O(6) bond lengths are 2.07 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one V(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one V(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one V(2), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one V(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one V(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one V(2), and one Fe(2) atom.