Li4TiCu3(PO4)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(4), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(15), one O(2), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(16), and one O(5) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(3), and one O(9) atom. Ti(1) is bonded to one O(1), one O(10), one O(14), one O(15), one O(2), and one O(3) atom to form distorted TiO6 pentagonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(6), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(16), one O(4), one O(5), and one O(7) atom. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(13), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 pentagonal pyramid and corners with two equivalent Li(3)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(10), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 pentagonal pyramid and  an edgeedge with one Ti(1)O6 pentagonal pyramid. In the third P site, P(3) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 trigonal pyramid. In the fourth P site, P(4) is bonded to one O(14), one O(15), one O(16), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 pentagonal pyramids and  a cornercorner with one Li(3)O4 trigonal pyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Ti(1), one Cu(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(4), one Ti(1), one Cu(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Cu(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Cu(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(4), one Ti(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one Cu(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Cu(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Ti(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ti(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(2), and one P(4) atom.
Li4TiCu3(PO4)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(4), one O(7), and one O(8) atom. The Li(1)-O(12) bond length is 1.95 Å. The Li(1)-O(4) bond length is 2.10 Å. The Li(1)-O(7) bond length is 1.91 Å. The Li(1)-O(8) bond length is 1.96 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(15), one O(2), and one O(6) atom. The Li(2)-O(1) bond length is 2.03 Å. The Li(2)-O(15) bond length is 2.03 Å. The Li(2)-O(2) bond length is 2.44 Å. The Li(2)-O(6) bond length is 1.91 Å. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(16), and one O(5) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Li(3)-O(11) bond length is 2.03 Å. The Li(3)-O(13) bond length is 1.96 Å. The Li(3)-O(16) bond length is 1.93 Å. The Li(3)-O(5) bond length is 1.95 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(3), and one O(9) atom. The Li(4)-O(10) bond length is 2.13 Å. The Li(4)-O(14) bond length is 2.17 Å. The Li(4)-O(3) bond length is 1.99 Å. The Li(4)-O(9) bond length is 1.84 Å. Ti(1) is bonded to one O(1), one O(10), one O(14), one O(15), one O(2), and one O(3) atom to form distorted TiO6 pentagonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The Ti(1)-O(1) bond length is 1.90 Å. The Ti(1)-O(10) bond length is 2.08 Å. The Ti(1)-O(14) bond length is 2.09 Å. The Ti(1)-O(15) bond length is 2.06 Å. The Ti(1)-O(2) bond length is 2.04 Å. The Ti(1)-O(3) bond length is 2.08 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(6), and one O(9) atom. The Cu(1)-O(2) bond length is 2.20 Å. The Cu(1)-O(3) bond length is 2.18 Å. The Cu(1)-O(6) bond length is 2.02 Å. The Cu(1)-O(9) bond length is 1.94 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(16), one O(4), one O(5), and one O(7) atom. The Cu(2)-O(16) bond length is 2.04 Å. The Cu(2)-O(4) bond length is 2.08 Å. The Cu(2)-O(5) bond length is 2.02 Å. The Cu(2)-O(7) bond length is 2.03 Å. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(13), and one O(8) atom. The Cu(3)-O(11) bond length is 2.03 Å. The Cu(3)-O(12) bond length is 1.99 Å. The Cu(3)-O(13) bond length is 2.12 Å. The Cu(3)-O(8) bond length is 2.08 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 pentagonal pyramid and corners with two equivalent Li(3)O4 trigonal pyramids. The P(1)-O(1) bond length is 1.63 Å. The P(1)-O(13) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 pentagonal pyramid and  an edgeedge with one Ti(1)O6 pentagonal pyramid. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.59 Å. The P(2)-O(3) bond length is 1.59 Å. The P(2)-O(8) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 trigonal pyramid. The P(3)-O(11) bond length is 1.56 Å. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(7) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(14), one O(15), one O(16), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 pentagonal pyramids and  a cornercorner with one Li(3)O4 trigonal pyramid. The P(4)-O(14) bond length is 1.58 Å. The P(4)-O(15) bond length is 1.61 Å. The P(4)-O(16) bond length is 1.53 Å. The P(4)-O(6) bond length is 1.54 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Ti(1), one Cu(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(4), one Ti(1), one Cu(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Cu(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Cu(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(4), one Ti(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one Cu(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Cu(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Ti(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ti(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(2), and one P(4) atom.