Li2Cu(PO3)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(20), one O(21), one O(24), one O(3), and one O(5) atom to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(19), one O(22), one O(23), one O(4), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(13), one O(16), one O(17), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(15), one O(18), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(6)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to one O(13), one O(14), one O(17), one O(18), one O(19), one O(20), one O(23), and one O(24) atom. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(23), one O(24), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-76°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-71°. In the third P site, P(3) is bonded to one O(3), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-76°. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(14), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-72°. In the fifth P site, P(5) is bonded to one O(11), one O(12), one O(15), and one O(16) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-72°. In the sixth P site, P(6) is bonded to one O(15), one O(18), one O(20), and one O(21) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-73°. In the seventh P site, P(7) is bonded to one O(16), one O(17), one O(19), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-73°. In the eighth P site, P(8) is bonded to one O(1), one O(2), one O(21), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-74°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Cu(1), and one P(8) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Cu(1), and one P(8) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one P(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Cu(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one Cu(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one P(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one P(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Li(4), one Cu(1), and one P(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Cu(1), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Cu(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one P(5), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Li(3), one P(5), and one P(7) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(3), one Cu(2), and one P(7) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(4), one Cu(2), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Li(2), one Cu(2), and one P(7) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Cu(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a trigonal non-coplanar geometry to one Li(1), one P(6), and one P(8) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one P(7), and one P(8) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(2), one Cu(2), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Li(1), one Cu(2), and one P(1) atom.
Li2Cu(PO3)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(20), one O(21), one O(24), one O(3), and one O(5) atom to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. The Li(1)-O(2) bond length is 2.14 Å. The Li(1)-O(20) bond length is 2.14 Å. The Li(1)-O(21) bond length is 2.31 Å. The Li(1)-O(24) bond length is 2.15 Å. The Li(1)-O(3) bond length is 2.28 Å. The Li(1)-O(5) bond length is 2.10 Å. In the second Li site, Li(2) is bonded to one O(1), one O(19), one O(22), one O(23), one O(4), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. The Li(2)-O(1) bond length is 2.25 Å. The Li(2)-O(19) bond length is 1.99 Å. The Li(2)-O(22) bond length is 2.40 Å. The Li(2)-O(23) bond length is 2.14 Å. The Li(2)-O(4) bond length is 2.40 Å. The Li(2)-O(6) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(13), one O(16), one O(17), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. The Li(3)-O(10) bond length is 2.55 Å. The Li(3)-O(12) bond length is 2.06 Å. The Li(3)-O(13) bond length is 2.01 Å. The Li(3)-O(16) bond length is 2.56 Å. The Li(3)-O(17) bond length is 2.06 Å. The Li(3)-O(7) bond length is 2.05 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(15), one O(18), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(6)O4 tetrahedra. The Li(4)-O(11) bond length is 1.97 Å. The Li(4)-O(14) bond length is 2.00 Å. The Li(4)-O(15) bond length is 2.44 Å. The Li(4)-O(18) bond length is 2.24 Å. The Li(4)-O(8) bond length is 2.14 Å. The Li(4)-O(9) bond length is 2.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. The Cu(1)-O(1) bond length is 2.20 Å. The Cu(1)-O(11) bond length is 2.45 Å. The Cu(1)-O(12) bond length is 2.09 Å. The Cu(1)-O(2) bond length is 2.53 Å. The Cu(1)-O(5) bond length is 2.61 Å. The Cu(1)-O(6) bond length is 2.36 Å. The Cu(1)-O(7) bond length is 2.07 Å. The Cu(1)-O(8) bond length is 2.32 Å. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to one O(13), one O(14), one O(17), one O(18), one O(19), one O(20), one O(23), and one O(24) atom. The Cu(2)-O(13) bond length is 2.10 Å. The Cu(2)-O(14) bond length is 2.30 Å. The Cu(2)-O(17) bond length is 2.14 Å. The Cu(2)-O(18) bond length is 2.12 Å. The Cu(2)-O(19) bond length is 2.51 Å. The Cu(2)-O(20) bond length is 2.51 Å. The Cu(2)-O(23) bond length is 2.41 Å. The Cu(2)-O(24) bond length is 2.55 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(23), one O(24), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-76°. The P(1)-O(23) bond length is 1.50 Å. The P(1)-O(24) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.64 Å. The P(1)-O(4) bond length is 1.66 Å. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-71°. The P(2)-O(10) bond length is 1.63 Å. The P(2)-O(4) bond length is 1.61 Å. The P(2)-O(6) bond length is 1.49 Å. The P(2)-O(7) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(3), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-76°. The P(3)-O(3) bond length is 1.64 Å. The P(3)-O(5) bond length is 1.49 Å. The P(3)-O(8) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.65 Å. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(14), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-72°. The P(4)-O(10) bond length is 1.63 Å. The P(4)-O(13) bond length is 1.51 Å. The P(4)-O(14) bond length is 1.49 Å. The P(4)-O(9) bond length is 1.61 Å. In the fifth P site, P(5) is bonded to one O(11), one O(12), one O(15), and one O(16) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-72°. The P(5)-O(11) bond length is 1.49 Å. The P(5)-O(12) bond length is 1.52 Å. The P(5)-O(15) bond length is 1.63 Å. The P(5)-O(16) bond length is 1.63 Å. In the sixth P site, P(6) is bonded to one O(15), one O(18), one O(20), and one O(21) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-73°. The P(6)-O(15) bond length is 1.65 Å. The P(6)-O(18) bond length is 1.52 Å. The P(6)-O(20) bond length is 1.49 Å. The P(6)-O(21) bond length is 1.64 Å. In the seventh P site, P(7) is bonded to one O(16), one O(17), one O(19), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-73°. The P(7)-O(16) bond length is 1.64 Å. The P(7)-O(17) bond length is 1.52 Å. The P(7)-O(19) bond length is 1.49 Å. The P(7)-O(22) bond length is 1.62 Å. In the eighth P site, P(8) is bonded to one O(1), one O(2), one O(21), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-74°. The P(8)-O(1) bond length is 1.51 Å. The P(8)-O(2) bond length is 1.49 Å. The P(8)-O(21) bond length is 1.65 Å. The P(8)-O(22) bond length is 1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Cu(1), and one P(8) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Cu(1), and one P(8) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one P(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Cu(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one Cu(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one P(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one P(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Li(4), one Cu(1), and one P(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Cu(1), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Cu(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one P(5), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Li(3), one P(5), and one P(7) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(3), one Cu(2), and one P(7) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(4), one Cu(2), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Li(2), one Cu(2), and one P(7) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Cu(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a trigonal non-coplanar geometry to one Li(1), one P(6), and one P(8) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one P(7), and one P(8) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(2), one Cu(2), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Li(1), one Cu(2), and one P(1) atom.