LiNi5P3O13 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(12), one O(2), and one O(7) atom. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid,  a cornercorner with one Ni(3)O5 trigonal bipyramid, edges with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ni(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(4)O5 trigonal bipyramid. In the second Ni site, Ni(2) is bonded to one O(13), one O(3), one O(4), one O(5), and one O(9) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  a cornercorner with one Ni(3)O5 trigonal bipyramid,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  an edgeedge with one Ni(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-71°. In the third Ni site, Ni(3) is bonded to one O(12), one O(13), one O(2), one O(6), and one O(7) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(11), one O(5), and one O(9) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. In the fifth Ni site, Ni(5) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid, edges with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O5 trigonal bipyramid,  an edgeedge with one Ni(3)O5 trigonal bipyramid, and  an edgeedge with one Ni(4)O5 trigonal bipyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid,  a cornercorner with one Ni(3)O5 trigonal bipyramid, and corners with three equivalent Ni(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-51°. In the second P site, P(2) is bonded to one O(12), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, and corners with three equivalent Ni(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 50-62°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  a cornercorner with one Ni(3)O5 trigonal bipyramid,  a cornercorner with one Ni(4)O5 trigonal bipyramid, and corners with three equivalent Ni(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 38-64°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1), one Ni(2), one Ni(5), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(4), and one P(1) atom. In the sixth O site, O(6) is bonded to one Ni(1), one Ni(3), one Ni(5), and one P(2) atom to form distorted ONi3P tetrahedra that share corners with two equivalent O(9)Ni4 tetrahedra and  an edgeedge with one O(13)Ni3P tetrahedra. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Ni(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(5), and one P(2) atom. In the ninth O site, O(9) is bonded to one Ni(1), one Ni(2), one Ni(4), and one Ni(5) atom to form corner-sharing ONi4 tetrahedra. In the tenth O site, O(10) is bonded in a linear geometry to one Ni(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ni(4), one Ni(5), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded to one Ni(2), one Ni(3), one Ni(5), and one P(3) atom to form distorted ONi3P tetrahedra that share corners with two equivalent O(9)Ni4 tetrahedra and  an edgeedge with one O(6)Ni3P tetrahedra.
LiNi5P3O13 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(12), one O(2), and one O(7) atom. The Li(1)-O(12) bond length is 2.08 Å. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(7) bond length is 2.00 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid,  a cornercorner with one Ni(3)O5 trigonal bipyramid, edges with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ni(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(4)O5 trigonal bipyramid. The Ni(1)-O(1) bond length is 2.12 Å. The Ni(1)-O(3) bond length is 2.12 Å. The Ni(1)-O(4) bond length is 2.19 Å. The Ni(1)-O(6) bond length is 2.16 Å. The Ni(1)-O(8) bond length is 2.12 Å. The Ni(1)-O(9) bond length is 1.92 Å. In the second Ni site, Ni(2) is bonded to one O(13), one O(3), one O(4), one O(5), and one O(9) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  a cornercorner with one Ni(3)O5 trigonal bipyramid,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  an edgeedge with one Ni(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-71°. The Ni(2)-O(13) bond length is 2.06 Å. The Ni(2)-O(3) bond length is 2.01 Å. The Ni(2)-O(4) bond length is 2.19 Å. The Ni(2)-O(5) bond length is 2.09 Å. The Ni(2)-O(9) bond length is 1.89 Å. In the third Ni site, Ni(3) is bonded to one O(12), one O(13), one O(2), one O(6), and one O(7) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. The Ni(3)-O(12) bond length is 1.97 Å. The Ni(3)-O(13) bond length is 2.28 Å. The Ni(3)-O(2) bond length is 1.99 Å. The Ni(3)-O(6) bond length is 2.16 Å. The Ni(3)-O(7) bond length is 2.05 Å. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(11), one O(5), and one O(9) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. The Ni(4)-O(1) bond length is 2.19 Å. The Ni(4)-O(10) bond length is 1.93 Å. The Ni(4)-O(11) bond length is 2.05 Å. The Ni(4)-O(5) bond length is 2.09 Å. The Ni(4)-O(9) bond length is 1.93 Å. In the fifth Ni site, Ni(5) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid, edges with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O5 trigonal bipyramid,  an edgeedge with one Ni(3)O5 trigonal bipyramid, and  an edgeedge with one Ni(4)O5 trigonal bipyramid. The Ni(5)-O(11) bond length is 2.07 Å. The Ni(5)-O(13) bond length is 2.13 Å. The Ni(5)-O(4) bond length is 2.47 Å. The Ni(5)-O(6) bond length is 2.03 Å. The Ni(5)-O(8) bond length is 2.14 Å. The Ni(5)-O(9) bond length is 1.93 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid,  a cornercorner with one Ni(3)O5 trigonal bipyramid, and corners with three equivalent Ni(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-51°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(11) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(12), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, and corners with three equivalent Ni(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 50-62°. The P(2)-O(12) bond length is 1.54 Å. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.62 Å. The P(2)-O(8) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(10), one O(13), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  a cornercorner with one Ni(3)O5 trigonal bipyramid,  a cornercorner with one Ni(4)O5 trigonal bipyramid, and corners with three equivalent Ni(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 38-64°. The P(3)-O(10) bond length is 1.50 Å. The P(3)-O(13) bond length is 1.61 Å. The P(3)-O(3) bond length is 1.56 Å. The P(3)-O(4) bond length is 1.58 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1), one Ni(2), one Ni(5), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(4), and one P(1) atom. In the sixth O site, O(6) is bonded to one Ni(1), one Ni(3), one Ni(5), and one P(2) atom to form distorted ONi3P tetrahedra that share corners with two equivalent O(9)Ni4 tetrahedra and  an edgeedge with one O(13)Ni3P tetrahedra. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Ni(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(5), and one P(2) atom. In the ninth O site, O(9) is bonded to one Ni(1), one Ni(2), one Ni(4), and one Ni(5) atom to form corner-sharing ONi4 tetrahedra. In the tenth O site, O(10) is bonded in a linear geometry to one Ni(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ni(4), one Ni(5), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded to one Ni(2), one Ni(3), one Ni(5), and one P(3) atom to form distorted ONi3P tetrahedra that share corners with two equivalent O(9)Ni4 tetrahedra and  an edgeedge with one O(6)Ni3P tetrahedra.