Li5NiP3O11 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(5), one O(7), one O(8), and one O(9) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with three equivalent Li(4)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(4), one O(5), and one O(8) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(3), one O(6), one O(7), and two equivalent O(10) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(10), and two equivalent O(3) atoms. In the second Ni site, Ni(2) is bonded to two equivalent O(11), two equivalent O(6), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 55-58°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with three equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with three equivalent Li(1)O5 trigonal bipyramids, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 60°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Ni(1), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(4)Li3P tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li2NiP trigonal pyramid,  a cornercorner with one O(3)Li2NiP trigonal pyramid,  a cornercorner with one O(5)Li3P trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid, corners with three equivalent O(9)Li3P trigonal pyramids,  an edgeedge with one O(4)Li3P tetrahedra,  an edgeedge with one O(10)Li2NiP trigonal pyramid, and  an edgeedge with one O(3)Li2NiP trigonal pyramid. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the third O site, O(3) is bonded to one Li(4), one Li(5), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(4)Li3P tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(3)Li2NiP trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid,  a cornercorner with one O(9)Li3P trigonal pyramid, corners with two equivalent O(10)Li2NiP trigonal pyramids,  an edgeedge with one O(1)Li2NiP trigonal pyramid,  an edgeedge with one O(10)Li2NiP trigonal pyramid, and  an edgeedge with one O(7)Li2NiP trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), and one P(2) atom to form distorted OLi3P tetrahedra that share  a cornercorner with one O(11)Li2NiP tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li2NiP trigonal pyramid,  a cornercorner with one O(3)Li2NiP trigonal pyramid, corners with two equivalent O(8)Li3P trigonal pyramids, corners with three equivalent O(9)Li3P trigonal pyramids,  an edgeedge with one O(1)Li2NiP trigonal pyramid, and  an edgeedge with one O(5)Li3P trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one P(3) atom to form distorted OLi3P trigonal pyramids that share corners with three equivalent O(11)Li2NiP tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(9)Li3P trigonal pyramids, corners with three equivalent O(8)Li3P trigonal pyramids, and  an edgeedge with one O(4)Li3P tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(5), one Ni(2), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(5), one Ni(2), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(11)Li2NiP tetrahedra,  a cornercorner with one O(7)Li2NiP trigonal pyramid,  a cornercorner with one O(5)Li3P trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid,  a cornercorner with one O(9)Li3P trigonal pyramid, corners with two equivalent O(10)Li2NiP trigonal pyramids,  an edgeedge with one O(11)Li2NiP tetrahedra, and  an edgeedge with one O(3)Li2NiP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), and one P(3) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(11)Li2NiP tetrahedra, corners with two equivalent O(4)Li3P tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(3)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with three equivalent O(5)Li3P trigonal pyramids,  an edgeedge with one O(11)Li2NiP tetrahedra, and  an edgeedge with one O(9)Li3P trigonal pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(4), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(11)Li2NiP tetrahedra, corners with three equivalent O(4)Li3P tetrahedra,  a cornercorner with one O(10)Li2NiP trigonal pyramid,  a cornercorner with one O(3)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(5)Li3P trigonal pyramids, corners with three equivalent O(1)Li2NiP trigonal pyramids, and  an edgeedge with one O(8)Li3P trigonal pyramid. In the tenth O site, O(10) is bonded to two equivalent Li(5), one Ni(1), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(4)Li3P tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li2NiP trigonal pyramid,  a cornercorner with one O(9)Li3P trigonal pyramid, corners with two equivalent O(3)Li2NiP trigonal pyramids, corners with two equivalent O(7)Li2NiP trigonal pyramids,  an edgeedge with one O(1)Li2NiP trigonal pyramid,  an edgeedge with one O(10)Li2NiP trigonal pyramid, and  an edgeedge with one O(3)Li2NiP trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Ni(2), and one P(3) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(11)Li2NiP tetrahedra,  a cornercorner with one O(4)Li3P tetrahedra,  a cornercorner with one O(7)Li2NiP trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid,  a cornercorner with one O(9)Li3P trigonal pyramid, corners with three equivalent O(5)Li3P trigonal pyramids,  an edgeedge with one O(7)Li2NiP trigonal pyramid, and  an edgeedge with one O(8)Li3P trigonal pyramid.
Li5NiP3O11 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(5), one O(7), one O(8), and one O(9) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The Li(1)-O(11) bond length is 2.24 Å. The Li(1)-O(5) bond length is 2.22 Å. The Li(1)-O(7) bond length is 2.17 Å. The Li(1)-O(8) bond length is 2.09 Å. The Li(1)-O(9) bond length is 2.13 Å. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with three equivalent Li(4)O5 trigonal bipyramids. The Li(2)-O(1) bond length is 1.94 Å. The Li(2)-O(4) bond length is 2.00 Å. The Li(2)-O(5) bond length is 2.14 Å. The Li(2)-O(9) bond length is 2.06 Å. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(4), one O(5), and one O(8) atom. The Li(3)-O(11) bond length is 2.20 Å. The Li(3)-O(4) bond length is 1.98 Å. The Li(3)-O(5) bond length is 1.96 Å. The Li(3)-O(8) bond length is 2.12 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The Li(4)-O(1) bond length is 2.42 Å. The Li(4)-O(3) bond length is 2.23 Å. The Li(4)-O(4) bond length is 2.04 Å. The Li(4)-O(8) bond length is 2.06 Å. The Li(4)-O(9) bond length is 2.15 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(3), one O(6), one O(7), and two equivalent O(10) atoms. The Li(5)-O(3) bond length is 2.28 Å. The Li(5)-O(6) bond length is 2.13 Å. The Li(5)-O(7) bond length is 2.32 Å. Both Li(5)-O(10) bond lengths are 2.00 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(10), and two equivalent O(3) atoms. Both Ni(1)-O(1) bond lengths are 2.16 Å. Both Ni(1)-O(10) bond lengths are 2.42 Å. Both Ni(1)-O(3) bond lengths are 1.97 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(11), two equivalent O(6), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. Both Ni(2)-O(11) bond lengths are 2.04 Å. Both Ni(2)-O(6) bond lengths are 2.20 Å. Both Ni(2)-O(7) bond lengths are 2.09 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 55-58°. The P(1)-O(2) bond length is 1.62 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(1), one O(10), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with three equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The P(2)-O(1) bond length is 1.58 Å. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with three equivalent Li(1)O5 trigonal bipyramids, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 60°. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(2) bond length is 1.62 Å. The P(3)-O(5) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.53 Å. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Ni(1), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(4)Li3P tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li2NiP trigonal pyramid,  a cornercorner with one O(3)Li2NiP trigonal pyramid,  a cornercorner with one O(5)Li3P trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid, corners with three equivalent O(9)Li3P trigonal pyramids,  an edgeedge with one O(4)Li3P tetrahedra,  an edgeedge with one O(10)Li2NiP trigonal pyramid, and  an edgeedge with one O(3)Li2NiP trigonal pyramid. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the third O site, O(3) is bonded to one Li(4), one Li(5), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(4)Li3P tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(3)Li2NiP trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid,  a cornercorner with one O(9)Li3P trigonal pyramid, corners with two equivalent O(10)Li2NiP trigonal pyramids,  an edgeedge with one O(1)Li2NiP trigonal pyramid,  an edgeedge with one O(10)Li2NiP trigonal pyramid, and  an edgeedge with one O(7)Li2NiP trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), and one P(2) atom to form distorted OLi3P tetrahedra that share  a cornercorner with one O(11)Li2NiP tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li2NiP trigonal pyramid,  a cornercorner with one O(3)Li2NiP trigonal pyramid, corners with two equivalent O(8)Li3P trigonal pyramids, corners with three equivalent O(9)Li3P trigonal pyramids,  an edgeedge with one O(1)Li2NiP trigonal pyramid, and  an edgeedge with one O(5)Li3P trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one P(3) atom to form distorted OLi3P trigonal pyramids that share corners with three equivalent O(11)Li2NiP tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(9)Li3P trigonal pyramids, corners with three equivalent O(8)Li3P trigonal pyramids, and  an edgeedge with one O(4)Li3P tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(5), one Ni(2), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(5), one Ni(2), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(11)Li2NiP tetrahedra,  a cornercorner with one O(7)Li2NiP trigonal pyramid,  a cornercorner with one O(5)Li3P trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid,  a cornercorner with one O(9)Li3P trigonal pyramid, corners with two equivalent O(10)Li2NiP trigonal pyramids,  an edgeedge with one O(11)Li2NiP tetrahedra, and  an edgeedge with one O(3)Li2NiP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), and one P(3) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(11)Li2NiP tetrahedra, corners with two equivalent O(4)Li3P tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(3)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with three equivalent O(5)Li3P trigonal pyramids,  an edgeedge with one O(11)Li2NiP tetrahedra, and  an edgeedge with one O(9)Li3P trigonal pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(4), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(11)Li2NiP tetrahedra, corners with three equivalent O(4)Li3P tetrahedra,  a cornercorner with one O(10)Li2NiP trigonal pyramid,  a cornercorner with one O(3)Li2NiP trigonal pyramid,  a cornercorner with one O(7)Li2NiP trigonal pyramid, corners with two equivalent O(5)Li3P trigonal pyramids, corners with three equivalent O(1)Li2NiP trigonal pyramids, and  an edgeedge with one O(8)Li3P trigonal pyramid. In the tenth O site, O(10) is bonded to two equivalent Li(5), one Ni(1), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(4)Li3P tetrahedra,  a cornercorner with one O(1)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li2NiP trigonal pyramid,  a cornercorner with one O(9)Li3P trigonal pyramid, corners with two equivalent O(3)Li2NiP trigonal pyramids, corners with two equivalent O(7)Li2NiP trigonal pyramids,  an edgeedge with one O(1)Li2NiP trigonal pyramid,  an edgeedge with one O(10)Li2NiP trigonal pyramid, and  an edgeedge with one O(3)Li2NiP trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Ni(2), and one P(3) atom to form distorted OLi2NiP tetrahedra that share  a cornercorner with one O(11)Li2NiP tetrahedra,  a cornercorner with one O(4)Li3P tetrahedra,  a cornercorner with one O(7)Li2NiP trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid,  a cornercorner with one O(9)Li3P trigonal pyramid, corners with three equivalent O(5)Li3P trigonal pyramids,  an edgeedge with one O(7)Li2NiP trigonal pyramid, and  an edgeedge with one O(8)Li3P trigonal pyramid.