Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two 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(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(3), and one P(1) atom. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)LiCu2P tetrahedra, corners with two equivalent O(8)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cu(2), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with two equivalent O(8)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one P(2) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with two equivalent O(7)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Cu(2), one Cu(3), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)LiCu2P tetrahedra, corners with two equivalent O(8)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Cu(2), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with two equivalent O(7)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), one Cu(1), one Cu(3), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with two equivalent O(8)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(3), one Cu(2), one Cu(3), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with two equivalent O(7)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids.
Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(1)-O(1) bond length is 1.97 Å. The Li(1)-O(3) bond length is 1.98 Å. The Li(1)-O(4) bond length is 2.02 Å. The Li(1)-O(5) bond length is 1.94 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(2)-O(2) bond length is 1.98 Å. The Li(2)-O(3) bond length is 2.05 Å. The Li(2)-O(4) bond length is 2.02 Å. The Li(2)-O(6) bond length is 2.02 Å. In the third Li site, Li(3) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(3)-O(2) bond length is 1.98 Å. The Li(3)-O(6) bond length is 2.02 Å. The Li(3)-O(7) bond length is 2.00 Å. The Li(3)-O(8) bond length is 2.02 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Cu(1)-O(1) bond length is 2.17 Å. The Cu(1)-O(2) bond length is 2.21 Å. The Cu(1)-O(4) bond length is 2.09 Å. The Cu(1)-O(7) bond length is 2.08 Å. In the second Cu site, Cu(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Cu(2)-O(3) bond length is 2.11 Å. The Cu(2)-O(5) bond length is 2.19 Å. The Cu(2)-O(6) bond length is 2.13 Å. The Cu(2)-O(8) bond length is 2.08 Å. In the third Cu site, Cu(3) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Cu(3)-O(1) bond length is 2.11 Å. The Cu(3)-O(5) bond length is 2.11 Å. The Cu(3)-O(7) bond length is 2.12 Å. The Cu(3)-O(8) bond length is 2.08 Å. There are two 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(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.57 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(3), and one P(1) atom. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)LiCu2P tetrahedra, corners with two equivalent O(8)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cu(2), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with two equivalent O(8)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one P(2) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with two equivalent O(7)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Cu(2), one Cu(3), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)LiCu2P tetrahedra, corners with two equivalent O(8)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Cu(2), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with two equivalent O(7)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), one Cu(1), one Cu(3), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with two equivalent O(8)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(3), one Cu(2), one Cu(3), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with two equivalent O(7)LiCu2P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids.