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 distorted see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(10), one O(14), one O(16), and one O(3) atom to form LiO4 tetrahedra that share  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(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(13), one O(15), one O(4), and one O(9) atom to form LiO4 tetrahedra that share  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(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(12), and one O(4) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(15), one O(16), one O(6), and one O(8) atom. In the third Ni site, Ni(3) is bonded to one O(11), one O(2), one O(3), and one O(9) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fourth Ni site, Ni(4) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(15), one O(16), one O(5), and one O(7) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Ni(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Ni(1)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(15), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra and  a cornercorner with one Ni(3)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra and  a cornercorner with one Ni(1)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to 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 Li(3), one Ni(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(4), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(4), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(4), one Ni(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(3), one Ni(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(4), one Ni(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(2), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(4), one Ni(2), one Ni(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Ni(2), one Ni(4), and one P(4) 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 distorted see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. The Li(1)-O(5) bond length is 1.92 Å. The Li(1)-O(6) bond length is 2.42 Å. The Li(1)-O(7) bond length is 1.94 Å. The Li(1)-O(8) bond length is 2.05 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one O(8) atom. The Li(2)-O(5) bond length is 2.48 Å. The Li(2)-O(6) bond length is 1.92 Å. The Li(2)-O(7) bond length is 2.03 Å. The Li(2)-O(8) bond length is 1.94 Å. In the third Li site, Li(3) is bonded to one O(10), one O(14), one O(16), and one O(3) atom to form LiO4 tetrahedra that share  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(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(3)-O(10) bond length is 2.11 Å. The Li(3)-O(14) bond length is 2.16 Å. The Li(3)-O(16) bond length is 2.11 Å. The Li(3)-O(3) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(15), one O(4), and one O(9) atom to form LiO4 tetrahedra that share  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(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Li(4)-O(13) bond length is 2.15 Å. The Li(4)-O(15) bond length is 2.11 Å. The Li(4)-O(4) bond length is 2.03 Å. The Li(4)-O(9) bond length is 2.10 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(12), and one O(4) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ni(1)-O(1) bond length is 1.96 Å. The Ni(1)-O(10) bond length is 2.01 Å. The Ni(1)-O(12) bond length is 2.00 Å. The Ni(1)-O(4) bond length is 1.99 Å. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(15), one O(16), one O(6), and one O(8) atom. The Ni(2)-O(11) bond length is 2.22 Å. The Ni(2)-O(14) bond length is 1.95 Å. The Ni(2)-O(15) bond length is 2.18 Å. The Ni(2)-O(16) bond length is 2.28 Å. The Ni(2)-O(6) bond length is 2.07 Å. The Ni(2)-O(8) bond length is 2.12 Å. In the third Ni site, Ni(3) is bonded to one O(11), one O(2), one O(3), and one O(9) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ni(3)-O(11) bond length is 2.00 Å. The Ni(3)-O(2) bond length is 1.96 Å. The Ni(3)-O(3) bond length is 1.99 Å. The Ni(3)-O(9) bond length is 2.01 Å. In the fourth Ni site, Ni(4) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(15), one O(16), one O(5), and one O(7) atom. The Ni(4)-O(12) bond length is 2.21 Å. The Ni(4)-O(13) bond length is 1.95 Å. The Ni(4)-O(15) bond length is 2.30 Å. The Ni(4)-O(16) bond length is 2.18 Å. The Ni(4)-O(5) bond length is 2.06 Å. The Ni(4)-O(7) bond length is 2.12 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Ni(3)O4 tetrahedra. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(13) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(9) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Ni(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Ni(1)O4 tetrahedra. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(14) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(11), one O(15), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra and  a cornercorner with one Ni(3)O4 tetrahedra. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(15) bond length is 1.57 Å. The P(3)-O(5) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra and  a cornercorner with one Ni(1)O4 tetrahedra. The P(4)-O(12) bond length is 1.55 Å. The P(4)-O(16) bond length is 1.57 Å. The P(4)-O(6) bond length is 1.53 Å. The P(4)-O(8) bond length is 1.55 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to 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 Li(3), one Ni(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(4), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(4), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(4), one Ni(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(3), one Ni(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(4), one Ni(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(2), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(4), one Ni(2), one Ni(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Ni(2), one Ni(4), and one P(4) atom.