V3Fe2CuO12 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted water-like geometry to one O(1), one O(11), one O(2), and one O(9) atom. In the second V site, V(2) is bonded in a 4-coordinate geometry to one O(12), one O(4), one O(6), and one O(9) atom. In the third V site, V(3) is bonded in a 2-coordinate geometry to one O(10), one O(11), and one O(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(10) atoms. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(2), and one O(5) atom. Cu(1) is bonded in a 3-coordinate geometry to one O(4), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one Fe(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Fe(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one Cu(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one V(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent Fe(1) atoms. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(2) atom.
V3Fe2CuO12 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted water-like geometry to one O(1), one O(11), one O(2), and one O(9) atom. The V(1)-O(1) bond length is 1.40 Å. The V(1)-O(11) bond length is 2.33 Å. The V(1)-O(2) bond length is 1.43 Å. The V(1)-O(9) bond length is 2.66 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one O(12), one O(4), one O(6), and one O(9) atom. The V(2)-O(12) bond length is 1.40 Å. The V(2)-O(4) bond length is 1.49 Å. The V(2)-O(6) bond length is 2.33 Å. The V(2)-O(9) bond length is 2.20 Å. In the third V site, V(3) is bonded in a 2-coordinate geometry to one O(10), one O(11), and one O(7) atom. The V(3)-O(10) bond length is 1.45 Å. The V(3)-O(11) bond length is 2.25 Å. The V(3)-O(7) bond length is 1.34 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(10) atoms. The Fe(1)-O(1) bond length is 1.80 Å. The Fe(1)-O(3) bond length is 1.68 Å. There is one shorter (1.58 Å) and one longer (1.88 Å) Fe(1)-O(10) bond length. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(2), and one O(5) atom. The Fe(2)-O(11) bond length is 1.74 Å. The Fe(2)-O(12) bond length is 1.54 Å. The Fe(2)-O(2) bond length is 1.84 Å. The Fe(2)-O(5) bond length is 1.89 Å. Cu(1) is bonded in a 3-coordinate geometry to one O(4), one O(6), and one O(8) atom. The Cu(1)-O(4) bond length is 1.52 Å. The Cu(1)-O(6) bond length is 1.93 Å. The Cu(1)-O(8) bond length is 1.69 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one Fe(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Fe(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one Cu(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one V(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent Fe(1) atoms. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(2) atom.