Li2CuPO4 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms 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(2), one O(3), and two equivalent O(1) atoms to form CuO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), 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 two equivalent Li(1), 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 two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP trigonal pyramids.
Li2CuPO4 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms 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(1)-O(2) bond length is 1.96 Å. The Li(1)-O(3) bond length is 2.00 Å. Both Li(1)-O(1) bond lengths are 2.01 Å. Cu(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CuO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. The Cu(1)-O(2) bond length is 2.27 Å. The Cu(1)-O(3) bond length is 2.16 Å. Both Cu(1)-O(1) bond lengths are 2.05 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra and corners with eight equivalent Li(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. Both P(1)-O(1) bond lengths are 1.57 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), 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 two equivalent Li(1), 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 two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP trigonal pyramids.