Ni3ZnP3O13 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one Ni(2)O5 square pyramid, corners with three equivalent Zn(1)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form NiO5 square pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the third Ni site, Ni(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. Zn(1) is bonded to one O(9), two equivalent O(4), and two equivalent O(8) atoms to form ZnO5 square pyramids that share corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra and corners with three equivalent Ni(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 42°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one Ni(2)O5 square pyramid, and  an edgeedge with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-53°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one Ni(2)O5 square pyramid, corners with three equivalent Zn(1)O5 square pyramids, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Ni(3) and one P(2) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to one Ni(3), one Zn(1), and one P(3) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(3) atoms. In the eighth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Ni(1), one Zn(1), and one P(3) atom.
Ni3ZnP3O13 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one Ni(2)O5 square pyramid, corners with three equivalent Zn(1)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Ni(1)-O(1) bond length is 1.98 Å. The Ni(1)-O(5) bond length is 1.99 Å. The Ni(1)-O(6) bond length is 1.90 Å. The Ni(1)-O(9) bond length is 2.11 Å. Both Ni(1)-O(8) bond lengths are 1.97 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form NiO5 square pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Ni(2)-O(1) bond length is 1.97 Å. The Ni(2)-O(3) bond length is 1.97 Å. The Ni(2)-O(7) bond length is 1.99 Å. Both Ni(2)-O(2) bond lengths are 1.94 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. Both Ni(3)-O(10) bond lengths are 2.06 Å. Both Ni(3)-O(4) bond lengths are 2.10 Å. Both Ni(3)-O(6) bond lengths are 1.99 Å. Zn(1) is bonded to one O(9), two equivalent O(4), and two equivalent O(8) atoms to form ZnO5 square pyramids that share corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. The Zn(1)-O(9) bond length is 1.98 Å. Both Zn(1)-O(4) bond lengths are 2.22 Å. Both Zn(1)-O(8) bond lengths are 2.27 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra and corners with three equivalent Ni(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 42°. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.54 Å. Both P(1)-O(2) bond lengths are 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one Ni(2)O5 square pyramid, and  an edgeedge with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-53°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(3) bond length is 1.51 Å. Both P(2)-O(8) bond lengths are 1.56 Å. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one Ni(2)O5 square pyramid, corners with three equivalent Zn(1)O5 square pyramids, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The P(3)-O(1) bond length is 1.56 Å. The P(3)-O(9) bond length is 1.56 Å. Both P(3)-O(4) bond lengths are 1.55 Å. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Ni(3) and one P(2) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to one Ni(3), one Zn(1), and one P(3) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(3) atoms. In the eighth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Ni(1), one Zn(1), and one P(3) atom.