Li3V6Fe4(CuO12)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(12), one O(2), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(7) atoms. 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), one O(3), and one O(5) 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), one O(3), one O(7), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 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 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 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one V(1) and 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 2-coordinate geometry to one Li(1), one Li(2), and one V(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one V(3) and one Cu(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to 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 distorted T-shaped geometry to one Li(1), one V(2), and one Fe(2) atom.
Li3V6Fe4(CuO12)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(12), one O(2), one O(4), and one O(7) atom. The Li(1)-O(12) bond length is 1.89 Å. The Li(1)-O(2) bond length is 2.24 Å. The Li(1)-O(4) bond length is 1.81 Å. The Li(1)-O(7) bond length is 2.03 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(7) atoms. Both Li(2)-O(2) bond lengths are 2.53 Å. Both Li(2)-O(7) bond lengths are 2.59 Å. 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), one O(3), and one O(5) atom. The V(1)-O(1) bond length is 1.40 Å. The V(1)-O(11) bond length is 2.34 Å. The V(1)-O(2) bond length is 1.47 Å. The V(1)-O(3) bond length is 2.23 Å. The V(1)-O(5) bond length is 2.47 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 1.44 Å. The V(2)-O(4) bond length is 1.51 Å. The V(2)-O(6) bond length is 2.35 Å. The V(2)-O(9) bond length is 2.17 Å. In the third V site, V(3) is bonded in a 2-coordinate geometry to one O(10), one O(11), one O(3), one O(7), and one O(8) atom. The V(3)-O(10) bond length is 1.45 Å. The V(3)-O(11) bond length is 2.22 Å. The V(3)-O(3) bond length is 2.52 Å. The V(3)-O(7) bond length is 1.43 Å. The V(3)-O(8) bond length is 2.39 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 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 1.65 Å. There is one shorter (1.66 Å) and one longer (1.84 Å) Fe(1)-O(10) bond length. In the second Fe site, Fe(2) is bonded in a 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 1.70 Å. The Fe(2)-O(12) bond length is 1.60 Å. The Fe(2)-O(2) bond length is 1.86 Å. The Fe(2)-O(5) bond length is 1.87 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 1.58 Å. The Cu(1)-O(6) bond length is 1.68 Å. The Cu(1)-O(8) bond length is 2.03 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 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(3), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one V(1) and 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 2-coordinate geometry to one Li(1), one Li(2), and one V(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one V(3) and one Cu(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to 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 distorted T-shaped geometry to one Li(1), one V(2), and one Fe(2) atom.