Li5Cu(PO4)2 is Stannite-like structured and crystallizes in the monoclinic Pc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(1)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(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Cu(1)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(1), one O(3), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), 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 Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Cu(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)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(4) 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 Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent Cu(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), 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 Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent Cu(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), and one P(1) atom to form OLi3P tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, and corners with two equivalent O(8)Li3P 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 OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(5)Li3P tetrahedra. In the third O site, O(3) is bonded to one Li(3), one Li(5), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(8)Li3P tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(5), and one P(1) atom to form OLi3P tetrahedra that share  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, and corners with two equivalent O(8)Li3P tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one P(2) atom to form distorted OLi3P tetrahedra that share  a cornercorner with one O(3)Li2CuP tetrahedra,  a cornercorner with one O(4)Li3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, and corners with two equivalent O(8)Li3P tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(4), one Cu(1), and one P(2) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(3)Li2CuP tetrahedra,  a cornercorner with one O(4)Li3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, and corners with two equivalent O(8)Li3P tetrahedra. In the seventh O site, O(7) is bonded to one Li(2), one Li(5), 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(6)Li2CuP tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, and corners with two equivalent O(8)Li3P tetrahedra. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Li(5), and one P(2) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(5)Li3P tetrahedra.
Li5Cu(PO4)2 is Stannite-like structured and crystallizes in the monoclinic Pc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(1)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 2.01 Å. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(5) bond length is 2.08 Å. The Li(1)-O(6) bond length is 2.03 Å. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Cu(1)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 1.96 Å. The Li(2)-O(4) bond length is 1.97 Å. The Li(2)-O(5) bond length is 2.03 Å. The Li(2)-O(7) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(3)-O(1) bond length is 1.97 Å. The Li(3)-O(3) bond length is 2.00 Å. The Li(3)-O(5) bond length is 2.01 Å. The Li(3)-O(8) bond length is 2.01 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(4)-O(1) bond length is 1.96 Å. The Li(4)-O(4) bond length is 2.03 Å. The Li(4)-O(6) bond length is 1.99 Å. The Li(4)-O(8) bond length is 2.00 Å. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), 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 Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(5)-O(3) bond length is 2.03 Å. The Li(5)-O(4) bond length is 2.08 Å. The Li(5)-O(7) bond length is 1.95 Å. The Li(5)-O(8) bond length is 2.02 Å. Cu(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Cu(1)-O(2) bond length is 2.10 Å. The Cu(1)-O(3) bond length is 2.06 Å. The Cu(1)-O(6) bond length is 2.07 Å. The Cu(1)-O(7) bond length is 2.07 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(4) 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 Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent Cu(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), 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 Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent Cu(1)O4 tetrahedra. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), and one P(1) atom to form OLi3P tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, and corners with two equivalent O(8)Li3P 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 OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(5)Li3P tetrahedra. In the third O site, O(3) is bonded to one Li(3), one Li(5), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(8)Li3P tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(5), and one P(1) atom to form OLi3P tetrahedra that share  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, and corners with two equivalent O(8)Li3P tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one P(2) atom to form distorted OLi3P tetrahedra that share  a cornercorner with one O(3)Li2CuP tetrahedra,  a cornercorner with one O(4)Li3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, and corners with two equivalent O(8)Li3P tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(4), one Cu(1), and one P(2) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(3)Li2CuP tetrahedra,  a cornercorner with one O(4)Li3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, and corners with two equivalent O(8)Li3P tetrahedra. In the seventh O site, O(7) is bonded to one Li(2), one Li(5), 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(6)Li2CuP tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, and corners with two equivalent O(8)Li3P tetrahedra. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Li(5), and one P(2) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(5)Li3P tetrahedra.