LiNiCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(7) atom. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(7) atom. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one 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 C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one C(1) atom.
LiNiCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(7) atom. The Li(1)-O(2) bond length is 2.29 Å. The Li(1)-O(3) bond length is 2.15 Å. The Li(1)-O(4) bond length is 2.15 Å. The Li(1)-O(5) bond length is 2.14 Å. The Li(1)-O(7) bond length is 1.99 Å. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Ni(1)-O(1) bond length is 1.97 Å. The Ni(1)-O(2) bond length is 2.03 Å. The Ni(1)-O(3) bond length is 2.05 Å. The Ni(1)-O(4) bond length is 2.02 Å. The Ni(1)-O(5) bond length is 1.99 Å. The Ni(1)-O(6) bond length is 1.96 Å. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(7) atom. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(3) bond length is 1.30 Å. The C(1)-O(7) bond length is 1.25 Å. P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.55 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one 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 C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one C(1) atom.