Li2Cu(PO3)4 crystallizes in the monoclinic Cc 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(2), one O(4), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(2), one O(4), and one O(6) atom. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(5), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(10), one O(3), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(4), and one O(7) atom to form corner-sharing PO4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(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 Li(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Li(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Li(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(4) atom.
Li2Cu(PO3)4 crystallizes in the monoclinic Cc 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(2), one O(4), one O(8), and one O(9) atom. The Li(1)-O(2) bond length is 2.06 Å. The Li(1)-O(4) bond length is 2.13 Å. The Li(1)-O(8) bond length is 1.95 Å. The Li(1)-O(9) bond length is 2.48 Å. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(2), one O(4), and one O(6) atom. The Li(2)-O(2) bond length is 2.02 Å. The Li(2)-O(4) bond length is 2.26 Å. The Li(2)-O(6) bond length is 2.02 Å. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(5), and one O(9) atom. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(12) bond length is 1.95 Å. The Cu(1)-O(5) bond length is 1.93 Å. The Cu(1)-O(9) bond length is 1.95 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.62 Å. The P(1)-O(7) bond length is 1.62 Å. In the second P site, P(2) is bonded to one O(10), one O(3), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. The P(2)-O(10) bond length is 1.61 Å. The P(2)-O(3) bond length is 1.62 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.49 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form corner-sharing PO4 tetrahedra. The P(3)-O(10) bond length is 1.61 Å. The P(3)-O(11) bond length is 1.62 Å. The P(3)-O(8) bond length is 1.49 Å. The P(3)-O(9) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(4), and one O(7) atom to form corner-sharing PO4 tetrahedra. The P(4)-O(11) bond length is 1.62 Å. The P(4)-O(12) bond length is 1.51 Å. The P(4)-O(4) bond length is 1.51 Å. The P(4)-O(7) bond length is 1.62 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(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 Li(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Li(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Li(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(4) atom.