Li2Ni(PO4)2 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(12), one O(15), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(5), and one O(6) atom to form LiO4 tetrahedra 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,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(15), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(14), and one O(4) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(13), one O(16), one O(2), and one O(3) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(16), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, and  a cornercorner with one Ni(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(10), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, and  a cornercorner with one Ni(2)O4 tetrahedra. In the third P site, P(3) is bonded to one O(1), one O(12), one O(13), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, and  a cornercorner with one Ni(2)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, and  a cornercorner with one Ni(2)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Li(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Li(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(4), one Ni(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(4), one Ni(1), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(1) atom.
Li2Ni(PO4)2 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent Li(3)O4 tetrahedra. The Li(1)-O(11) bond length is 1.98 Å. The Li(1)-O(6) bond length is 1.98 Å. The Li(1)-O(7) bond length is 1.96 Å. The Li(1)-O(8) bond length is 1.97 Å. In the second Li site, Li(2) is bonded to one O(12), one O(15), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Li(2)-O(12) bond length is 2.01 Å. The Li(2)-O(15) bond length is 1.92 Å. The Li(2)-O(5) bond length is 1.99 Å. The Li(2)-O(9) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(5), and one O(6) atom to form LiO4 tetrahedra 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,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The Li(3)-O(11) bond length is 1.92 Å. The Li(3)-O(12) bond length is 2.05 Å. The Li(3)-O(5) bond length is 1.97 Å. The Li(3)-O(6) bond length is 2.03 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(15), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra,  a cornercorner with one Ni(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The Li(4)-O(13) bond length is 2.06 Å. The Li(4)-O(14) bond length is 2.05 Å. The Li(4)-O(15) bond length is 1.96 Å. The Li(4)-O(8) bond length is 1.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(14), and one O(4) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The Ni(1)-O(1) bond length is 1.86 Å. The Ni(1)-O(10) bond length is 1.84 Å. The Ni(1)-O(14) bond length is 1.90 Å. The Ni(1)-O(4) bond length is 1.83 Å. In the second Ni site, Ni(2) is bonded to one O(13), one O(16), one O(2), and one O(3) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The Ni(2)-O(13) bond length is 1.89 Å. The Ni(2)-O(16) bond length is 1.86 Å. The Ni(2)-O(2) bond length is 1.84 Å. The Ni(2)-O(3) bond length is 1.83 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(16), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, and  a cornercorner with one Ni(2)O4 tetrahedra. The P(1)-O(14) bond length is 1.58 Å. The P(1)-O(16) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(9) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(10), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, and  a cornercorner with one Ni(2)O4 tetrahedra. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(2) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(1), one O(12), one O(13), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, and  a cornercorner with one Ni(2)O4 tetrahedra. The P(3)-O(1) bond length is 1.55 Å. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(13) bond length is 1.57 Å. The P(3)-O(7) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, and  a cornercorner with one Ni(2)O4 tetrahedra. The P(4)-O(11) bond length is 1.52 Å. The P(4)-O(15) bond length is 1.52 Å. The P(4)-O(3) bond length is 1.57 Å. The P(4)-O(4) bond length is 1.57 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Li(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Li(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(4), one Ni(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(4), one Ni(1), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(1) atom.