Li2CuPO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra.
Li2CuPO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 1.99 Å. The Li(1)-O(4) bond length is 1.97 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The Li(2)-O(1) bond length is 2.04 Å. The Li(2)-O(2) bond length is 2.05 Å. The Li(2)-O(3) bond length is 2.02 Å. The Li(2)-O(4) bond length is 1.99 Å. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The Cu(1)-O(1) bond length is 2.05 Å. The Cu(1)-O(2) bond length is 2.08 Å. The Cu(1)-O(3) bond length is 2.14 Å. The Cu(1)-O(4) bond length is 2.13 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra.