LiNiPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(16), and one O(2) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(15), one O(2), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(12), one O(13), one O(3), and one O(7) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(4), and one O(8) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(13), one O(4), and one O(6) atom to form NiO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, and  a cornercorner with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(15), one O(6), one O(7), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the third Ni site, Ni(3) is bonded to one O(14), one O(3), one O(5), and one O(9) atom to form NiO4 tetrahedra that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, and  a cornercorner with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. In the fourth Ni site, Ni(4) is bonded to one O(11), one O(16), one O(2), one O(5), one O(7), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ni(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(4)O4 trigonal pyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(15), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the second P site, P(2) is bonded to one O(16), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, and corners with two equivalent Li(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 45°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(1)O4 tetrahedra, corners with two equivalent Ni(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid, and corners with two equivalent Li(3)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(2), and one P(1) atom to form distorted edge-sharing OLi2NiP trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(4), and one P(2) atom to form distorted edge-sharing OLi2NiP trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one Ni(3), and one P(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(4), one Ni(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(4), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ni(2), one Ni(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ni(2), one Ni(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(2), one Ni(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(4), one Ni(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Ni(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Ni(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Ni(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Li(2), one Ni(2), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Li(1), one Ni(4), and one P(2) atom.
LiNiPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(16), and one O(2) atom. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(10) bond length is 2.06 Å. The Li(1)-O(16) bond length is 1.94 Å. The Li(1)-O(2) bond length is 2.04 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(15), one O(2), and one O(9) atom. The Li(2)-O(1) bond length is 2.04 Å. The Li(2)-O(15) bond length is 1.94 Å. The Li(2)-O(2) bond length is 2.04 Å. The Li(2)-O(9) bond length is 2.06 Å. In the third Li site, Li(3) is bonded to one O(12), one O(13), one O(3), and one O(7) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. The Li(3)-O(12) bond length is 2.04 Å. The Li(3)-O(13) bond length is 2.17 Å. The Li(3)-O(3) bond length is 2.16 Å. The Li(3)-O(7) bond length is 2.02 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(4), and one O(8) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. The Li(4)-O(11) bond length is 2.04 Å. The Li(4)-O(14) bond length is 2.17 Å. The Li(4)-O(4) bond length is 2.17 Å. The Li(4)-O(8) bond length is 2.02 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(13), one O(4), and one O(6) atom to form NiO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, and  a cornercorner with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. The Ni(1)-O(10) bond length is 2.00 Å. The Ni(1)-O(13) bond length is 1.99 Å. The Ni(1)-O(4) bond length is 1.99 Å. The Ni(1)-O(6) bond length is 1.98 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(15), one O(6), one O(7), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Ni(2)-O(1) bond length is 2.07 Å. The Ni(2)-O(12) bond length is 1.98 Å. The Ni(2)-O(15) bond length is 2.11 Å. The Ni(2)-O(6) bond length is 2.14 Å. The Ni(2)-O(7) bond length is 2.16 Å. The Ni(2)-O(8) bond length is 2.19 Å. In the third Ni site, Ni(3) is bonded to one O(14), one O(3), one O(5), and one O(9) atom to form NiO4 tetrahedra that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, and  a cornercorner with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. The Ni(3)-O(14) bond length is 1.99 Å. The Ni(3)-O(3) bond length is 1.99 Å. The Ni(3)-O(5) bond length is 1.98 Å. The Ni(3)-O(9) bond length is 2.00 Å. In the fourth Ni site, Ni(4) is bonded to one O(11), one O(16), one O(2), one O(5), one O(7), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ni(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Ni(4)-O(11) bond length is 1.98 Å. The Ni(4)-O(16) bond length is 2.11 Å. The Ni(4)-O(2) bond length is 2.08 Å. The Ni(4)-O(5) bond length is 2.14 Å. The Ni(4)-O(7) bond length is 2.19 Å. The Ni(4)-O(8) bond length is 2.16 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(15), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(15) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(16), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. The P(2)-O(16) bond length is 1.53 Å. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(11), one O(13), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, and corners with two equivalent Li(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 45°. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(13) bond length is 1.56 Å. The P(3)-O(4) bond length is 1.57 Å. The P(3)-O(9) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(1)O4 tetrahedra, corners with two equivalent Ni(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid, and corners with two equivalent Li(3)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 45°. The P(4)-O(10) bond length is 1.56 Å. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(14) bond length is 1.56 Å. The P(4)-O(3) bond length is 1.57 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(2), and one P(1) atom to form distorted edge-sharing OLi2NiP trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(4), and one P(2) atom to form distorted edge-sharing OLi2NiP trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one Ni(3), and one P(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(4), one Ni(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(4), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ni(2), one Ni(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ni(2), one Ni(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(2), one Ni(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(4), one Ni(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Ni(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Ni(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Ni(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Li(2), one Ni(2), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Li(1), one Ni(4), and one P(2) atom.