Li2Ni(PO3)5 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(14), one O(3), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 81°. In the second Li site, Li(2) is bonded to one O(10), one O(13), one O(2), and one O(3) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 79°. Ni(1) is bonded to one O(1), one O(11), one O(14), one O(15), one O(2), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-50°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. In the third P site, P(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(13), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with two equivalent Li(2)O4 trigonal pyramids. In the fifth P site, P(5) is bonded to one O(12), one O(14), one O(15), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-49°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one P(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Li(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(5) atom.
Li2Ni(PO3)5 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(14), one O(3), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 81°. The Li(1)-O(13) bond length is 2.14 Å. The Li(1)-O(14) bond length is 2.20 Å. The Li(1)-O(3) bond length is 2.07 Å. The Li(1)-O(6) bond length is 2.03 Å. In the second Li site, Li(2) is bonded to one O(10), one O(13), one O(2), and one O(3) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 79°. The Li(2)-O(10) bond length is 2.03 Å. The Li(2)-O(13) bond length is 2.06 Å. The Li(2)-O(2) bond length is 2.17 Å. The Li(2)-O(3) bond length is 2.13 Å. Ni(1) is bonded to one O(1), one O(11), one O(14), one O(15), one O(2), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The Ni(1)-O(1) bond length is 1.96 Å. The Ni(1)-O(11) bond length is 2.13 Å. The Ni(1)-O(14) bond length is 2.15 Å. The Ni(1)-O(15) bond length is 1.96 Å. The Ni(1)-O(2) bond length is 2.16 Å. The Ni(1)-O(5) bond length is 2.14 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-50°. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.61 Å. The P(1)-O(7) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The P(2)-O(3) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.61 Å. The P(2)-O(6) bond length is 1.50 Å. The P(2)-O(8) bond length is 1.60 Å. In the third P site, P(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The P(3)-O(11) bond length is 1.50 Å. The P(3)-O(5) bond length is 1.51 Å. The P(3)-O(7) bond length is 1.63 Å. The P(3)-O(9) bond length is 1.63 Å. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(13), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with two equivalent Li(2)O4 trigonal pyramids. The P(4)-O(10) bond length is 1.50 Å. The P(4)-O(12) bond length is 1.60 Å. The P(4)-O(13) bond length is 1.51 Å. The P(4)-O(8) bond length is 1.60 Å. In the fifth P site, P(5) is bonded to one O(12), one O(14), one O(15), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 45-49°. The P(5)-O(12) bond length is 1.61 Å. The P(5)-O(14) bond length is 1.51 Å. The P(5)-O(15) bond length is 1.50 Å. The P(5)-O(9) bond length is 1.61 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one P(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Li(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(5) atom.