Li2NiCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent Li(1), one Ni(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom.
Li2NiCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.25 Å. The Li(1)-O(2) bond length is 2.30 Å. The Li(1)-O(3) bond length is 2.12 Å. The Li(1)-O(4) bond length is 2.12 Å. The Li(1)-O(5) bond length is 2.58 Å. The Li(1)-O(6) bond length is 2.04 Å. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Ni(1)-O(1) bond length is 2.19 Å. The Ni(1)-O(2) bond length is 2.00 Å. The Ni(1)-O(4) bond length is 2.06 Å. The Ni(1)-O(5) bond length is 1.96 Å. Both Ni(1)-O(3) bond lengths are 1.97 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(6) bond length is 1.27 Å. P(1) is bonded to one O(4), one O(5), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.57 Å. Both P(1)-O(3) bond lengths are 1.54 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent Li(1), one Ni(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom.