Li3CoCPO7 crystallizes in the monoclinic P2_1 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 two equivalent O(2) atoms to form LiO5 square pyramids that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and edges with two equivalent Co(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(5), one O(7), and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with two equivalent Co(1)O5 trigonal bipyramids. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with three equivalent Li(3)O4 tetrahedra, and corners with three equivalent Co(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Co(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(1), and one P(1) atom to form distorted corner-sharing OLi2CoP trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Co(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with two equivalent O(3)Li2CoP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one P(1) atom.
Li3CoCPO7 crystallizes in the monoclinic P2_1 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 two equivalent O(2) atoms to form LiO5 square pyramids that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and edges with two equivalent Co(1)O5 trigonal bipyramids. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(3) bond length is 2.11 Å. The Li(1)-O(4) bond length is 2.11 Å. There is one shorter (2.04 Å) and one longer (2.14 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. The Li(2)-O(1) bond length is 1.97 Å. The Li(2)-O(3) bond length is 2.03 Å. The Li(2)-O(4) bond length is 2.50 Å. The Li(2)-O(6) bond length is 1.97 Å. In the third Li site, Li(3) is bonded to one O(5), one O(7), and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with two equivalent Co(1)O5 trigonal bipyramids. The Li(3)-O(5) bond length is 1.98 Å. The Li(3)-O(7) bond length is 1.95 Å. There is one shorter (2.04 Å) and one longer (2.35 Å) Li(3)-O(6) bond length. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. The Co(1)-O(2) bond length is 2.11 Å. The Co(1)-O(3) bond length is 2.15 Å. The Co(1)-O(4) bond length is 2.01 Å. The Co(1)-O(5) bond length is 2.06 Å. The Co(1)-O(7) bond length is 2.00 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(5) bond length is 1.30 Å. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with three equivalent Li(3)O4 tetrahedra, and corners with three equivalent Co(1)O5 trigonal bipyramids. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.56 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Co(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(1), and one P(1) atom to form distorted corner-sharing OLi2CoP trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Co(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(3), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with two equivalent O(3)Li2CoP trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one P(1) atom.