Li3NiCPO7 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(13), one O(3), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(4), one O(6), and one O(9) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(5), one O(7), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(13), one O(6), and one O(8) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(14), one O(4), one O(6), and one O(7) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(11), one O(13), one O(3), one O(5), and one O(8) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O5 trigonal bipyramid and corners with two equivalent Ni(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(10), one O(11), one O(14), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O5 trigonal bipyramid and corners with two equivalent Ni(2)O5 trigonal bipyramids. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Ni(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Ni(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Ni(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Ni(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Ni(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Li(5), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi3P trigonal pyramids. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Li(6), and one P(2) atom to form a mixture of distorted edge and corner-sharing OLi3P trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Ni(2), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(14)Li2NiP tetrahedra, corners with three equivalent O(13)Li2NiP tetrahedra,  a cornercorner with one O(10)Li3P trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(4), one Li(5), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(13)Li2NiP tetrahedra, corners with three equivalent O(14)Li2NiP tetrahedra,  a cornercorner with one O(9)Li3P trigonal pyramid, and  an edgeedge with one O(9)Li3P trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(6), one Ni(2), and one P(1) atom to form OLi2NiP tetrahedra that share  a cornercorner with one O(12)Li2NiP trigonal pyramid,  a cornercorner with one O(9)Li3P trigonal pyramid, corners with two equivalent O(10)Li3P trigonal pyramids, and corners with three equivalent O(11)Li2NiP trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Ni(1), and one P(2) atom to form OLi2NiP tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid, corners with two equivalent O(9)Li3P trigonal pyramids, and corners with three equivalent O(12)Li2NiP trigonal pyramids.
Li3NiCPO7 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(7), and one O(9) atom. The Li(1)-O(2) bond length is 1.90 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(7) bond length is 2.26 Å. The Li(1)-O(9) bond length is 2.10 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and one O(8) atom. The Li(2)-O(1) bond length is 1.90 Å. The Li(2)-O(10) bond length is 2.10 Å. The Li(2)-O(4) bond length is 2.00 Å. The Li(2)-O(8) bond length is 2.26 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(13), one O(3), and one O(5) atom. The Li(3)-O(10) bond length is 2.07 Å. The Li(3)-O(11) bond length is 2.06 Å. The Li(3)-O(13) bond length is 2.15 Å. The Li(3)-O(3) bond length is 2.24 Å. The Li(3)-O(5) bond length is 2.50 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(4), one O(6), and one O(9) atom. The Li(4)-O(12) bond length is 2.06 Å. The Li(4)-O(14) bond length is 2.15 Å. The Li(4)-O(4) bond length is 2.24 Å. The Li(4)-O(6) bond length is 2.50 Å. The Li(4)-O(9) bond length is 2.07 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(5), one O(7), and one O(9) atom. The Li(5)-O(12) bond length is 2.12 Å. The Li(5)-O(14) bond length is 2.08 Å. The Li(5)-O(5) bond length is 2.20 Å. The Li(5)-O(7) bond length is 2.05 Å. The Li(5)-O(9) bond length is 1.97 Å. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(13), one O(6), and one O(8) atom. The Li(6)-O(10) bond length is 1.97 Å. The Li(6)-O(11) bond length is 2.12 Å. The Li(6)-O(13) bond length is 2.08 Å. The Li(6)-O(6) bond length is 2.20 Å. The Li(6)-O(8) bond length is 2.04 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(14), one O(4), one O(6), and one O(7) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. The Ni(1)-O(12) bond length is 2.06 Å. The Ni(1)-O(14) bond length is 2.11 Å. The Ni(1)-O(4) bond length is 2.11 Å. The Ni(1)-O(6) bond length is 2.08 Å. The Ni(1)-O(7) bond length is 2.01 Å. In the second Ni site, Ni(2) is bonded to one O(11), one O(13), one O(3), one O(5), and one O(8) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Ni(2)-O(11) bond length is 2.05 Å. The Ni(2)-O(13) bond length is 2.10 Å. The Ni(2)-O(3) bond length is 2.11 Å. The Ni(2)-O(5) bond length is 2.08 Å. The Ni(2)-O(8) bond length is 2.01 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.33 Å. The C(1)-O(5) bond length is 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. The C(2)-O(2) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.33 Å. The C(2)-O(6) bond length is 1.29 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O5 trigonal bipyramid and corners with two equivalent Ni(1)O5 trigonal bipyramids. The P(1)-O(12) bond length is 1.55 Å. The P(1)-O(13) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.55 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(14), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O5 trigonal bipyramid and corners with two equivalent Ni(2)O5 trigonal bipyramids. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(14) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.55 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Ni(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Ni(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Ni(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Ni(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Ni(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Li(5), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi3P trigonal pyramids. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Li(6), and one P(2) atom to form a mixture of distorted edge and corner-sharing OLi3P trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Ni(2), and one P(2) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(14)Li2NiP tetrahedra, corners with three equivalent O(13)Li2NiP tetrahedra,  a cornercorner with one O(10)Li3P trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(4), one Li(5), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(13)Li2NiP tetrahedra, corners with three equivalent O(14)Li2NiP tetrahedra,  a cornercorner with one O(9)Li3P trigonal pyramid, and  an edgeedge with one O(9)Li3P trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(6), one Ni(2), and one P(1) atom to form OLi2NiP tetrahedra that share  a cornercorner with one O(12)Li2NiP trigonal pyramid,  a cornercorner with one O(9)Li3P trigonal pyramid, corners with two equivalent O(10)Li3P trigonal pyramids, and corners with three equivalent O(11)Li2NiP trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Ni(1), and one P(2) atom to form OLi2NiP tetrahedra that share  a cornercorner with one O(11)Li2NiP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid, corners with two equivalent O(9)Li3P trigonal pyramids, and corners with three equivalent O(12)Li2NiP trigonal pyramids.