The compound described by 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 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 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(9) 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 7-coordinate geometry to one O(16), one O(17), one O(19), one O(21), one O(22), one O(23), and one O(3) 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 in a 7-coordinate geometry to one O(11), one O(14), one O(24), one O(25), one O(26), one O(28), and one O(9) atom. 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, and corners with two equivalent P(2)O4 tetrahedra. 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 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, and corners with two equivalent P(4)O4 tetrahedra. 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 39-49°. 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, and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-51°. 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, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-46°. 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, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-50°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Ni(1), and one C(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to 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 Na(6), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Ni(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ni(1), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), 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(2), one Na(7), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(3), one Na(8), one Ni(2), and one P(2) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(3), one Ni(4), and one C(1) atom to form distorted corner-sharing ONa2NiC trigonal pyramids. 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 distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ni(2), and one C(2) atom. In the thirteenth O site, O(13) is bonded to one Na(2), one Na(3), one Na(4), and one C(3) atom to form distorted corner-sharing ONa3C trigonal pyramids. 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 bent 150 degrees geometry to one Na(1) 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(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(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. is represented by the CIF file [CIF]
data_Na2NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.615
_cell_length_b   10.177
_cell_length_c   10.380
_cell_angle_alpha   60.953
_cell_angle_beta   89.867
_cell_angle_gamma   89.909
_symmetry_Int_Tables_number   1
_cell_volume   610.926
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.541  0.732  0.255  1.0
  Na  Na1  1  0.010  0.254  0.260  1.0
  Na  Na2  1  0.491  0.255  0.259  1.0
  Na  Na3  1  0.233  0.072  0.075  1.0
  Na  Na4  1  0.989  0.749  0.749  1.0
  Na  Na5  1  0.509  0.750  0.745  1.0
  Na  Na6  1  0.011  0.261  0.737  1.0
  Na  Na7  1  0.487  0.261  0.737  1.0
  Ni  Ni8  1  0.246  0.651  0.067  1.0
  Ni  Ni9  1  0.750  0.352  0.436  1.0
  Ni  Ni10  1  0.246  0.651  0.561  1.0
  Ni  Ni11  1  0.748  0.348  0.935  1.0
  P  P12  1  0.750  0.579  0.065  1.0
  P  P13  1  0.250  0.425  0.428  1.0
  P  P14  1  0.749  0.577  0.573  1.0
  P  P15  1  0.249  0.420  0.932  1.0
  C  C16  1  0.746  0.077  0.107  1.0
  C  C17  1  0.750  0.076  0.603  1.0
  C  C18  1  0.253  0.926  0.391  1.0
  C  C19  1  0.253  0.929  0.894  1.0
  O  O20  1  0.256  0.864  0.037  1.0
  O  O21  1  0.939  0.675  0.042  1.0
  O  O22  1  0.564  0.675  0.054  1.0
  O  O23  1  0.259  0.573  0.284  1.0
  O  O24  1  0.744  0.538  0.445  1.0
  O  O25  1  0.250  0.453  0.065  1.0
  O  O26  1  0.752  0.431  0.213  1.0
  O  O27  1  0.061  0.330  0.442  1.0
  O  O28  1  0.437  0.326  0.446  1.0
  O  O29  1  0.750  0.177  0.151  1.0
  O  O30  1  0.751  0.170  0.653  1.0
  O  O31  1  0.751  0.141  0.459  1.0
  O  O32  1  0.251  0.068  0.307  1.0
  O  O33  1  0.251  0.071  0.818  1.0
  O  O34  1  0.738  0.939  0.191  1.0
  O  O35  1  0.748  0.936  0.683  1.0
  O  O36  1  0.246  0.863  0.534  1.0
  O  O37  1  0.261  0.833  0.341  1.0
  O  O38  1  0.252  0.838  0.839  1.0
  O  O39  1  0.937  0.669  0.565  1.0
  O  O40  1  0.562  0.673  0.560  1.0
  O  O41  1  0.251  0.570  0.787  1.0
  O  O42  1  0.743  0.541  0.935  1.0
  O  O43  1  0.249  0.458  0.562  1.0
  O  O44  1  0.747  0.424  0.719  1.0
  O  O45  1  0.433  0.319  0.948  1.0
  O  O46  1  0.064  0.321  0.946  1.0
  O  O47  1  0.751  0.136  0.963  1.0
[/CIF]
.
The compound described by 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 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 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(9) 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 7-coordinate geometry to one O(16), one O(17), one O(19), one O(21), one O(22), one O(23), and one O(3) 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 in a 7-coordinate geometry to one O(11), one O(14), one O(24), one O(25), one O(26), one O(28), and one O(9) atom. 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, and corners with two equivalent P(2)O4 tetrahedra. 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 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, and corners with two equivalent P(4)O4 tetrahedra. 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 39-49°. 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, and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-51°. 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, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-46°. 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, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-50°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Ni(1), and one C(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to 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 Na(6), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Ni(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ni(1), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), 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(2), one Na(7), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(3), one Na(8), one Ni(2), and one P(2) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(3), one Ni(4), and one C(1) atom to form distorted corner-sharing ONa2NiC trigonal pyramids. 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 distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ni(2), and one C(2) atom. In the thirteenth O site, O(13) is bonded to one Na(2), one Na(3), one Na(4), and one C(3) atom to form distorted corner-sharing ONa3C trigonal pyramids. 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 bent 150 degrees geometry to one Na(1) 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(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(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. is represented by the CIF file [CIF]
data_Na2NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.615
_cell_length_b   10.177
_cell_length_c   10.380
_cell_angle_alpha   60.953
_cell_angle_beta   89.867
_cell_angle_gamma   89.909
_symmetry_Int_Tables_number   1
_cell_volume   610.926
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.541  0.732  0.255  1.0
  Na  Na1  1  0.010  0.254  0.260  1.0
  Na  Na2  1  0.491  0.255  0.259  1.0
  Na  Na3  1  0.233  0.072  0.075  1.0
  Na  Na4  1  0.989  0.749  0.749  1.0
  Na  Na5  1  0.509  0.750  0.745  1.0
  Na  Na6  1  0.011  0.261  0.737  1.0
  Na  Na7  1  0.487  0.261  0.737  1.0
  Ni  Ni8  1  0.246  0.651  0.067  1.0
  Ni  Ni9  1  0.750  0.352  0.436  1.0
  Ni  Ni10  1  0.246  0.651  0.561  1.0
  Ni  Ni11  1  0.748  0.348  0.935  1.0
  P  P12  1  0.750  0.579  0.065  1.0
  P  P13  1  0.250  0.425  0.428  1.0
  P  P14  1  0.749  0.577  0.573  1.0
  P  P15  1  0.249  0.420  0.932  1.0
  C  C16  1  0.746  0.077  0.107  1.0
  C  C17  1  0.750  0.076  0.603  1.0
  C  C18  1  0.253  0.926  0.391  1.0
  C  C19  1  0.253  0.929  0.894  1.0
  O  O20  1  0.256  0.864  0.037  1.0
  O  O21  1  0.939  0.675  0.042  1.0
  O  O22  1  0.564  0.675  0.054  1.0
  O  O23  1  0.259  0.573  0.284  1.0
  O  O24  1  0.744  0.538  0.445  1.0
  O  O25  1  0.250  0.453  0.065  1.0
  O  O26  1  0.752  0.431  0.213  1.0
  O  O27  1  0.061  0.330  0.442  1.0
  O  O28  1  0.437  0.326  0.446  1.0
  O  O29  1  0.750  0.177  0.151  1.0
  O  O30  1  0.751  0.170  0.653  1.0
  O  O31  1  0.751  0.141  0.459  1.0
  O  O32  1  0.251  0.068  0.307  1.0
  O  O33  1  0.251  0.071  0.818  1.0
  O  O34  1  0.738  0.939  0.191  1.0
  O  O35  1  0.748  0.936  0.683  1.0
  O  O36  1  0.246  0.863  0.534  1.0
  O  O37  1  0.261  0.833  0.341  1.0
  O  O38  1  0.252  0.838  0.839  1.0
  O  O39  1  0.937  0.669  0.565  1.0
  O  O40  1  0.562  0.673  0.560  1.0
  O  O41  1  0.251  0.570  0.787  1.0
  O  O42  1  0.743  0.541  0.935  1.0
  O  O43  1  0.249  0.458  0.562  1.0
  O  O44  1  0.747  0.424  0.719  1.0
  O  O45  1  0.433  0.319  0.948  1.0
  O  O46  1  0.064  0.321  0.946  1.0
  O  O47  1  0.751  0.136  0.963  1.0
[/CIF]
.