Na2NiCPO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(15), one O(18), one O(21), one O(3), one O(4), and one O(5) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(15), one O(18), one O(2), one O(20), one O(4), and one O(5) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(6), one O(7), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(18), one O(26), and one O(27) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(16), one O(17), one O(19), one O(2), one O(20), one O(22), and one O(23) atom. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(19), one O(21), one O(22), and one O(23) atom. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(24), one O(25), one O(27), one O(28), and one O(8) atom. In the eighth Na site, Na(8) is bonded to one O(11), one O(14), one O(24), one O(25), one O(26), one O(28), and one O(9) atom to form distorted NaO7 pentagonal bipyramids that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(19), one O(2), one O(3), one O(4), and one O(6) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)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(12), one O(5), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Na(8)O7 pentagonal bipyramid. In the third Ni site, Ni(3) is bonded to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(24) atom to form NiO6 octahedra that share  a cornercorner with one Na(8)O7 pentagonal bipyramid,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(23), one O(25), one O(26), one O(27), and one O(28) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a faceface with one Na(8)O7 pentagonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(10), one O(15), and one O(28) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(16) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(13), one O(17), and one O(18) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(14), and one O(19) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(23), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. In the second P site, P(2) is bonded to one O(24), one O(4), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Na(8)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 39-50°. In the third P site, P(3) is bonded to one O(20), one O(21), one O(25), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and  a cornercorner with one Na(8)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 40-48°. In the fourth P site, P(4) is bonded to one O(22), one O(26), one O(27), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, and  a cornercorner with one Na(8)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 41-47°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Ni(1), and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Na(5), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(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 one Na(1), one Na(2), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one Ni(1), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Ni(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(3), one Na(7), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(8), one Ni(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(3), one Ni(4), and one C(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Na(7), one Na(8), one Ni(2), and one C(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(3), one Ni(2), and one C(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one Na(4), and one C(3) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(7), one Na(8), and one C(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(5), one Na(6), and one C(2) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(6), one Ni(3), and one C(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(4), one Ni(3), and one C(3) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal pyramidal geometry to one Na(5), one Na(6), one Ni(1), and one C(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(2), one Na(5), one Ni(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(1), one Na(6), one Ni(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Na(5), one Na(6), one Ni(3), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Ni(4), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Na(7), one Na(8), one Ni(3), and one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a distorted rectangular see-saw-like geometry to one Na(7), one Na(8), one Ni(4), and one P(3) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Na(4), one Na(8), one Ni(4), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Na(4), one Na(7), one Ni(4), and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Na(7), one Na(8), one Ni(4), and one C(1) atom.
Na2NiCPO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(15), one O(18), one O(21), one O(3), one O(4), and one O(5) atom. The Na(1)-O(1) bond length is 2.62 Å. The Na(1)-O(15) bond length is 2.36 Å. The Na(1)-O(18) bond length is 2.38 Å. The Na(1)-O(21) bond length is 2.89 Å. The Na(1)-O(3) bond length is 2.42 Å. The Na(1)-O(4) bond length is 2.35 Å. The Na(1)-O(5) bond length is 2.48 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(15), one O(18), one O(2), one O(20), one O(4), and one O(5) atom. The Na(2)-O(1) bond length is 2.63 Å. The Na(2)-O(15) bond length is 2.36 Å. The Na(2)-O(18) bond length is 2.38 Å. The Na(2)-O(2) bond length is 2.41 Å. The Na(2)-O(20) bond length is 2.89 Å. The Na(2)-O(4) bond length is 2.37 Å. The Na(2)-O(5) bond length is 2.50 Å. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(6), one O(7), and one O(8) atom. The Na(3)-O(10) bond length is 2.46 Å. The Na(3)-O(12) bond length is 2.62 Å. The Na(3)-O(13) bond length is 2.29 Å. The Na(3)-O(6) bond length is 2.50 Å. The Na(3)-O(7) bond length is 2.38 Å. The Na(3)-O(8) bond length is 2.37 Å. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(18), one O(26), and one O(27) atom. The Na(4)-O(1) bond length is 2.41 Å. The Na(4)-O(13) bond length is 2.36 Å. The Na(4)-O(14) bond length is 2.60 Å. The Na(4)-O(18) bond length is 2.83 Å. The Na(4)-O(26) bond length is 2.39 Å. The Na(4)-O(27) bond length is 2.46 Å. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(16), one O(17), one O(19), one O(2), one O(20), one O(22), and one O(23) atom. The Na(5)-O(16) bond length is 2.31 Å. The Na(5)-O(17) bond length is 2.59 Å. The Na(5)-O(19) bond length is 2.37 Å. The Na(5)-O(2) bond length is 2.92 Å. The Na(5)-O(20) bond length is 2.47 Å. The Na(5)-O(22) bond length is 2.37 Å. The Na(5)-O(23) bond length is 2.61 Å. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(19), one O(21), one O(22), and one O(23) atom. The Na(6)-O(16) bond length is 2.32 Å. The Na(6)-O(17) bond length is 2.57 Å. The Na(6)-O(19) bond length is 2.37 Å. The Na(6)-O(21) bond length is 2.47 Å. The Na(6)-O(22) bond length is 2.39 Å. The Na(6)-O(23) bond length is 2.64 Å. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(24), one O(25), one O(27), one O(28), and one O(8) atom. The Na(7)-O(11) bond length is 2.33 Å. The Na(7)-O(14) bond length is 2.32 Å. The Na(7)-O(24) bond length is 2.46 Å. The Na(7)-O(25) bond length is 2.35 Å. The Na(7)-O(27) bond length is 2.46 Å. The Na(7)-O(28) bond length is 2.71 Å. The Na(7)-O(8) bond length is 2.78 Å. In the eighth Na site, Na(8) is bonded to one O(11), one O(14), one O(24), one O(25), one O(26), one O(28), and one O(9) atom to form distorted NaO7 pentagonal bipyramids that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. The Na(8)-O(11) bond length is 2.33 Å. The Na(8)-O(14) bond length is 2.31 Å. The Na(8)-O(24) bond length is 2.47 Å. The Na(8)-O(25) bond length is 2.35 Å. The Na(8)-O(26) bond length is 2.49 Å. The Na(8)-O(28) bond length is 2.68 Å. The Na(8)-O(9) bond length is 2.64 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(19), one O(2), one O(3), one O(4), and one O(6) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ni(1)-O(1) bond length is 2.10 Å. The Ni(1)-O(19) bond length is 2.18 Å. The Ni(1)-O(2) bond length is 2.10 Å. The Ni(1)-O(3) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 2.04 Å. The Ni(1)-O(6) bond length is 1.98 Å. In the second Ni site, Ni(2) is bonded to one O(11), one O(12), one O(5), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Na(8)O7 pentagonal bipyramid. The Ni(2)-O(11) bond length is 2.09 Å. The Ni(2)-O(12) bond length is 2.06 Å. The Ni(2)-O(5) bond length is 2.01 Å. The Ni(2)-O(7) bond length is 1.96 Å. The Ni(2)-O(8) bond length is 2.13 Å. The Ni(2)-O(9) bond length is 2.04 Å. In the third Ni site, Ni(3) is bonded to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(24) atom to form NiO6 octahedra that share  a cornercorner with one Na(8)O7 pentagonal bipyramid,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ni(3)-O(17) bond length is 2.05 Å. The Ni(3)-O(18) bond length is 2.11 Å. The Ni(3)-O(20) bond length is 2.08 Å. The Ni(3)-O(21) bond length is 2.09 Å. The Ni(3)-O(22) bond length is 2.00 Å. The Ni(3)-O(24) bond length is 1.96 Å. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(23), one O(25), one O(26), one O(27), and one O(28) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a faceface with one Na(8)O7 pentagonal bipyramid. The Ni(4)-O(10) bond length is 2.09 Å. The Ni(4)-O(23) bond length is 1.98 Å. The Ni(4)-O(25) bond length is 2.02 Å. The Ni(4)-O(26) bond length is 2.08 Å. The Ni(4)-O(27) bond length is 2.13 Å. The Ni(4)-O(28) bond length is 2.07 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(10), one O(15), and one O(28) atom. The C(1)-O(10) bond length is 1.29 Å. The C(1)-O(15) bond length is 1.26 Å. The C(1)-O(28) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(16) atom. The C(2)-O(11) bond length is 1.30 Å. The C(2)-O(12) bond length is 1.29 Å. The C(2)-O(16) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(13), one O(17), and one O(18) atom. The C(3)-O(13) bond length is 1.25 Å. The C(3)-O(17) bond length is 1.30 Å. The C(3)-O(18) bond length is 1.31 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(14), and one O(19) atom. The C(4)-O(1) bond length is 1.31 Å. The C(4)-O(14) bond length is 1.27 Å. The C(4)-O(19) bond length is 1.29 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(23), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(23) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(24), one O(4), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Na(8)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 39-50°. The P(2)-O(24) bond length is 1.58 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(20), one O(21), one O(25), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and  a cornercorner with one Na(8)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 40-48°. The P(3)-O(20) bond length is 1.54 Å. The P(3)-O(21) bond length is 1.54 Å. The P(3)-O(25) bond length is 1.55 Å. The P(3)-O(5) bond length is 1.57 Å. In the fourth P site, P(4) is bonded to one O(22), one O(26), one O(27), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, and  a cornercorner with one Na(8)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 41-47°. The P(4)-O(22) bond length is 1.55 Å. The P(4)-O(26) bond length is 1.55 Å. The P(4)-O(27) bond length is 1.55 Å. The P(4)-O(6) bond length is 1.55 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Ni(1), and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Na(5), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(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 one Na(1), one Na(2), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one Ni(1), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Ni(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(3), one Na(7), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(8), one Ni(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(3), one Ni(4), and one C(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Na(7), one Na(8), one Ni(2), and one C(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(3), one Ni(2), and one C(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one Na(4), and one C(3) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(7), one Na(8), and one C(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(5), one Na(6), and one C(2) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(6), one Ni(3), and one C(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(4), one Ni(3), and one C(3) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal pyramidal geometry to one Na(5), one Na(6), one Ni(1), and one C(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(2), one Na(5), one Ni(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(1), one Na(6), one Ni(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Na(5), one Na(6), one Ni(3), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Ni(4), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Na(7), one Na(8), one Ni(3), and one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a distorted rectangular see-saw-like geometry to one Na(7), one Na(8), one Ni(4), and one P(3) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Na(4), one Na(8), one Ni(4), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Na(4), one Na(7), one Ni(4), and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Na(7), one Na(8), one Ni(4), and one C(1) atom.