Li3ZnCPO7 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 distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Zn(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(6) atoms. Zn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. 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 trigonal bipyramids and corners with three equivalent Zn(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 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 Zn(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Zn(1), and one P(1) atom to form distorted corner-sharing OLi2ZnP trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Zn(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 Zn(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)Li2ZnP trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Zn(1), and one P(1) atom.
Li3ZnCPO7 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 distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Zn(1)O5 trigonal bipyramids. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-O(3) bond length is 2.09 Å. The Li(1)-O(4) bond length is 1.99 Å. There is one shorter (2.05 Å) and one longer (2.29 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(6) atom. The Li(2)-O(1) bond length is 1.97 Å. The Li(2)-O(3) bond length is 2.02 Å. The Li(2)-O(6) bond length is 1.97 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(6) atoms. The Li(3)-O(5) bond length is 2.15 Å. The Li(3)-O(7) bond length is 1.99 Å. There is one shorter (2.14 Å) and one longer (2.22 Å) Li(3)-O(6) bond length. Zn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. The Zn(1)-O(2) bond length is 2.12 Å. The Zn(1)-O(3) bond length is 2.14 Å. The Zn(1)-O(4) bond length is 2.05 Å. The Zn(1)-O(5) bond length is 2.08 Å. The Zn(1)-O(7) bond length is 1.97 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 trigonal bipyramids and corners with three equivalent Zn(1)O5 trigonal bipyramids. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 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 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 Zn(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Zn(1), and one P(1) atom to form distorted corner-sharing OLi2ZnP trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Zn(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 Zn(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)Li2ZnP trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Zn(1), and one P(1) atom.