Li3ZnCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Zn(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Zn(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Zn(1), and one P(1) atom to form distorted OLi2ZnP trigonal pyramids that share corners with two equivalent O(2)Li3C tetrahedra, corners with three equivalent O(5)Li2ZnP tetrahedra,  a cornercorner with one O(4)Li2ZnP trigonal pyramid,  a cornercorner with one O(6)Li2ZnP trigonal pyramid,  an edgeedge with one O(4)Li2ZnP trigonal pyramid, and  an edgeedge with one O(6)Li2ZnP trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Zn(1), and one P(1) atom to form OLi2ZnP tetrahedra that share corners with four equivalent O(6)Li2ZnP trigonal pyramids, corners with six equivalent O(4)Li2ZnP trigonal pyramids, and  an edgeedge with one O(2)Li3C tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Zn(1), and one P(1) atom to form distorted OLi2ZnP trigonal pyramids that share corners with two equivalent O(2)Li3C tetrahedra, corners with four equivalent O(5)Li2ZnP tetrahedra, corners with two equivalent O(4)Li2ZnP trigonal pyramids, and edges with two equivalent O(4)Li2ZnP trigonal pyramids.
Li3ZnCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.48 Å. Both Li(1)-O(4) bond lengths are 2.29 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Li(2)-O(2) bond length is 2.06 Å. The Li(2)-O(3) bond length is 2.45 Å. The Li(2)-O(4) bond length is 2.09 Å. The Li(2)-O(5) bond length is 2.19 Å. The Li(2)-O(6) bond length is 2.17 Å. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Zn(1)-O(1) bond length is 2.47 Å. The Zn(1)-O(3) bond length is 2.13 Å. The Zn(1)-O(5) bond length is 2.04 Å. The Zn(1)-O(6) bond length is 2.12 Å. Both Zn(1)-O(4) bond lengths are 2.06 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(3) bond length is 1.30 Å. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. The P(1)-O(5) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.55 Å. Both P(1)-O(4) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Zn(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Zn(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Zn(1), and one P(1) atom to form distorted OLi2ZnP trigonal pyramids that share corners with two equivalent O(2)Li3C tetrahedra, corners with three equivalent O(5)Li2ZnP tetrahedra,  a cornercorner with one O(4)Li2ZnP trigonal pyramid,  a cornercorner with one O(6)Li2ZnP trigonal pyramid,  an edgeedge with one O(4)Li2ZnP trigonal pyramid, and  an edgeedge with one O(6)Li2ZnP trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Zn(1), and one P(1) atom to form OLi2ZnP tetrahedra that share corners with four equivalent O(6)Li2ZnP trigonal pyramids, corners with six equivalent O(4)Li2ZnP trigonal pyramids, and  an edgeedge with one O(2)Li3C tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Zn(1), and one P(1) atom to form distorted OLi2ZnP trigonal pyramids that share corners with two equivalent O(2)Li3C tetrahedra, corners with four equivalent O(5)Li2ZnP tetrahedra, corners with two equivalent O(4)Li2ZnP trigonal pyramids, and edges with two equivalent O(4)Li2ZnP trigonal pyramids.