LiNi3P3O13 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(9), two equivalent O(4), and two equivalent O(8) atoms to form distorted LiO5 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 50-58°. 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 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 Li(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 55°. 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 56°. 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 Li(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 55°. 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 Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 44-54°. 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 Li(1)O5 square pyramids, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. 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 distorted trigonal planar geometry to one Li(1), one Ni(3), 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 150 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 Li(1), one Ni(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(3) atom.
LiNi3P3O13 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(9), two equivalent O(4), and two equivalent O(8) atoms to form distorted LiO5 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 50-58°. The Li(1)-O(9) bond length is 2.05 Å. Both Li(1)-O(4) bond lengths are 2.39 Å. Both Li(1)-O(8) bond lengths are 2.26 Å. 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 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 Li(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 55°. The Ni(1)-O(1) bond length is 2.00 Å. The Ni(1)-O(5) bond length is 2.01 Å. The Ni(1)-O(6) bond length is 1.92 Å. The Ni(1)-O(9) bond length is 2.12 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 56°. The Ni(2)-O(1) bond length is 1.96 Å. The Ni(2)-O(3) bond length is 1.95 Å. The Ni(2)-O(7) bond length is 2.00 Å. Both Ni(2)-O(2) bond lengths are 1.95 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 Li(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 55°. Both Ni(3)-O(10) bond lengths are 2.08 Å. Both Ni(3)-O(4) bond lengths are 1.97 Å. Both Ni(3)-O(6) bond lengths are 1.99 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 1.55 Å. The P(1)-O(7) bond length is 1.53 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 Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 44-54°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(3) bond length is 1.52 Å. Both P(2)-O(8) bond lengths are 1.55 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 Li(1)O5 square pyramids, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The P(3)-O(1) bond length is 1.57 Å. The P(3)-O(9) bond length is 1.56 Å. Both P(3)-O(4) bond lengths are 1.54 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 distorted trigonal planar geometry to one Li(1), one Ni(3), 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 150 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 Li(1), one Ni(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(3) atom.