LiNi2P3O11 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(12), one O(2), and one O(7) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(6), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(4), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-57°. In the second P site, P(2) is bonded to two equivalent O(7) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-54°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the fourth P site, P(4) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent P(3) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ni(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one P(1) atom.
LiNi2P3O11 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(12), one O(2), and one O(7) atom. The Li(1)-O(12) bond length is 2.40 Å. The Li(1)-O(2) bond length is 2.21 Å. The Li(1)-O(7) bond length is 2.31 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(2), one O(4), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(2)O6 octahedra. The Ni(1)-O(1) bond length is 2.10 Å. The Ni(1)-O(10) bond length is 2.05 Å. The Ni(1)-O(2) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 2.04 Å. The Ni(1)-O(8) bond length is 2.05 Å. The Ni(1)-O(9) bond length is 2.07 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(6), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. The Ni(2)-O(1) bond length is 2.06 Å. The Ni(2)-O(12) bond length is 2.10 Å. The Ni(2)-O(4) bond length is 2.09 Å. The Ni(2)-O(5) bond length is 2.05 Å. The Ni(2)-O(6) bond length is 2.04 Å. The Ni(2)-O(7) bond length is 2.07 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(4), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-57°. The P(1)-O(11) bond length is 1.61 Å. The P(1)-O(12) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.52 Å. In the second P site, P(2) is bonded to two equivalent O(7) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-54°. Both P(2)-O(7) bond lengths are 1.57 Å. Both P(2)-O(8) bond lengths are 1.52 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-55°. The P(3)-O(1) bond length is 1.54 Å. The P(3)-O(10) bond length is 1.54 Å. The P(3)-O(3) bond length is 1.61 Å. The P(3)-O(5) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-53°. Both P(4)-O(2) bond lengths are 1.57 Å. Both P(4)-O(6) bond lengths are 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent P(3) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ni(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one P(1) atom.