Li5Fe3(CuO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(3), two equivalent Cu(1), and one O(3) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Cu(1), one O(2), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Cu(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent Cu(1) and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Li(2), one Cu(1), one O(1), one O(2), and one O(4) atom. Cu(1) is bonded in a 9-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Fe(1), one Fe(2), one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), and one O(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one O(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Cu(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2), one Fe(2), one O(1), and one O(5) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Cu(1), one O(3), and one O(4) atom.
Li5Fe3(CuO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(3), two equivalent Cu(1), and one O(3) atom. The Li(1)-Li(3) bond length is 2.01 Å. There is one shorter (1.83 Å) and one longer (2.27 Å) Li(1)-Cu(1) bond length. The Li(1)-O(3) bond length is 2.31 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Cu(1), one O(2), one O(4), and one O(5) atom. The Li(2)-Li(3) bond length is 2.26 Å. The Li(2)-Fe(2) bond length is 1.82 Å. The Li(2)-Cu(1) bond length is 1.95 Å. The Li(2)-O(2) bond length is 2.63 Å. The Li(2)-O(4) bond length is 2.26 Å. The Li(2)-O(5) bond length is 2.07 Å. In the third Li site, Li(3) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Cu(1), two equivalent O(3), and two equivalent O(5) atoms. Both Li(3)-Cu(1) bond lengths are 2.22 Å. Both Li(3)-O(3) bond lengths are 2.65 Å. Both Li(3)-O(5) bond lengths are 2.54 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent Cu(1) and two equivalent O(1) atoms. Both Fe(1)-Cu(1) bond lengths are 2.35 Å. Both Fe(1)-O(1) bond lengths are 2.24 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Li(2), one Cu(1), one O(1), one O(2), and one O(4) atom. The Fe(2)-Cu(1) bond length is 2.27 Å. The Fe(2)-O(1) bond length is 2.36 Å. The Fe(2)-O(2) bond length is 2.50 Å. The Fe(2)-O(4) bond length is 2.15 Å. Cu(1) is bonded in a 9-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Fe(1), one Fe(2), one O(1), one O(3), and one O(5) atom. The Cu(1)-O(1) bond length is 2.67 Å. The Cu(1)-O(3) bond length is 2.26 Å. The Cu(1)-O(5) bond length is 2.35 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), and one O(4) atom. The O(1)-O(4) bond length is 1.87 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one O(2) atom. The O(2)-O(2) bond length is 1.69 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Cu(1), and one O(5) atom. The O(3)-O(5) bond length is 1.66 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2), one Fe(2), one O(1), and one O(5) atom. The O(4)-O(5) bond length is 1.93 Å. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Cu(1), one O(3), and one O(4) atom.