The structure described by Na2NiCPO7 crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(10), one O(2), one O(3), one O(6), one O(9), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(2), one O(4), one O(6), and one O(9) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(7), one O(8), and two equivalent O(10) atoms. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(11), one O(13), one O(14), one O(7), one O(8), and two equivalent O(12) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(12), one O(13), one O(14), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three 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(10), one O(7), and one O(8) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. In the second P site, P(2) is bonded to one O(12), one O(13), one O(14), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-48°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), 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 3-coordinate geometry to one Na(2), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(3), one Ni(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(2), one Ni(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Na(4), one Ni(2), and one C(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Ni(2), and one C(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(1), and one C(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Na(3), and one C(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Na(4), and one C(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Na(4), one Ni(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(4), one Ni(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Ni(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   10.986
_cell_length_c   11.103
_cell_angle_alpha   73.434
_cell_angle_beta   88.976
_cell_angle_gamma   88.824
_symmetry_Int_Tables_number   1
_cell_volume   604.973
_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  0.250  0.899  0.872  1.0
  Na  Na1  1  0.750  0.101  0.128  1.0
  Na  Na2  1  0.754  0.380  0.864  1.0
  Na  Na3  1  0.220  0.064  0.349  1.0
  Na  Na4  1  0.780  0.936  0.651  1.0
  Na  Na5  1  0.248  0.384  0.377  1.0
  Na  Na6  1  0.246  0.620  0.136  1.0
  Na  Na7  1  0.752  0.616  0.623  1.0
  Ni  Ni8  1  0.778  0.797  0.047  1.0
  Ni  Ni9  1  0.222  0.203  0.953  1.0
  Ni  Ni10  1  0.782  0.295  0.550  1.0
  Ni  Ni11  1  0.218  0.705  0.450  1.0
  P  P12  1  0.717  0.088  0.836  1.0
  P  P13  1  0.283  0.912  0.164  1.0
  P  P14  1  0.724  0.586  0.335  1.0
  P  P15  1  0.276  0.414  0.665  1.0
  C  C16  1  0.285  0.835  0.596  1.0
  C  C17  1  0.287  0.339  0.089  1.0
  C  C18  1  0.713  0.661  0.911  1.0
  C  C19  1  0.715  0.165  0.404  1.0
  O  O20  1  0.784  0.943  0.875  1.0
  O  O21  1  0.134  0.840  0.086  1.0
  O  O22  1  0.424  0.104  0.866  1.0
  O  O23  1  0.576  0.896  0.134  1.0
  O  O24  1  0.866  0.160  0.914  1.0
  O  O25  1  0.202  0.370  0.805  1.0
  O  O26  1  0.226  0.867  0.305  1.0
  O  O27  1  0.216  0.057  0.125  1.0
  O  O28  1  0.478  0.290  0.038  1.0
  O  O29  1  0.474  0.787  0.543  1.0
  O  O30  1  0.054  0.814  0.564  1.0
  O  O31  1  0.061  0.307  0.056  1.0
  O  O32  1  0.672  0.098  0.331  1.0
  O  O33  1  0.685  0.594  0.839  1.0
  O  O34  1  0.328  0.902  0.669  1.0
  O  O35  1  0.315  0.406  0.161  1.0
  O  O36  1  0.939  0.693  0.944  1.0
  O  O37  1  0.946  0.186  0.436  1.0
  O  O38  1  0.526  0.213  0.457  1.0
  O  O39  1  0.522  0.710  0.962  1.0
  O  O40  1  0.774  0.133  0.695  1.0
  O  O41  1  0.798  0.630  0.195  1.0
  O  O42  1  0.795  0.442  0.382  1.0
  O  O43  1  0.135  0.339  0.587  1.0
  O  O44  1  0.427  0.603  0.353  1.0
  O  O45  1  0.573  0.397  0.647  1.0
  O  O46  1  0.865  0.661  0.413  1.0
  O  O47  1  0.205  0.558  0.618  1.0
[/CIF]
.
The structure described by Na2NiCPO7 crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(10), one O(2), one O(3), one O(6), one O(9), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(2), one O(4), one O(6), and one O(9) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(7), one O(8), and two equivalent O(10) atoms. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(11), one O(13), one O(14), one O(7), one O(8), and two equivalent O(12) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(12), one O(13), one O(14), one O(5), one O(7), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three 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(10), one O(7), and one O(8) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. In the second P site, P(2) is bonded to one O(12), one O(13), one O(14), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-48°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), 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 3-coordinate geometry to one Na(2), one Ni(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(3), one Ni(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(2), one Ni(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Na(4), one Ni(2), and one C(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Ni(2), and one C(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(1), and one C(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Na(3), and one C(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Na(4), and one C(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Na(4), one Ni(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(4), one Ni(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Ni(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   10.986
_cell_length_c   11.103
_cell_angle_alpha   73.434
_cell_angle_beta   88.976
_cell_angle_gamma   88.824
_symmetry_Int_Tables_number   1
_cell_volume   604.973
_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  0.250  0.899  0.872  1.0
  Na  Na1  1  0.750  0.101  0.128  1.0
  Na  Na2  1  0.754  0.380  0.864  1.0
  Na  Na3  1  0.220  0.064  0.349  1.0
  Na  Na4  1  0.780  0.936  0.651  1.0
  Na  Na5  1  0.248  0.384  0.377  1.0
  Na  Na6  1  0.246  0.620  0.136  1.0
  Na  Na7  1  0.752  0.616  0.623  1.0
  Ni  Ni8  1  0.778  0.797  0.047  1.0
  Ni  Ni9  1  0.222  0.203  0.953  1.0
  Ni  Ni10  1  0.782  0.295  0.550  1.0
  Ni  Ni11  1  0.218  0.705  0.450  1.0
  P  P12  1  0.717  0.088  0.836  1.0
  P  P13  1  0.283  0.912  0.164  1.0
  P  P14  1  0.724  0.586  0.335  1.0
  P  P15  1  0.276  0.414  0.665  1.0
  C  C16  1  0.285  0.835  0.596  1.0
  C  C17  1  0.287  0.339  0.089  1.0
  C  C18  1  0.713  0.661  0.911  1.0
  C  C19  1  0.715  0.165  0.404  1.0
  O  O20  1  0.784  0.943  0.875  1.0
  O  O21  1  0.134  0.840  0.086  1.0
  O  O22  1  0.424  0.104  0.866  1.0
  O  O23  1  0.576  0.896  0.134  1.0
  O  O24  1  0.866  0.160  0.914  1.0
  O  O25  1  0.202  0.370  0.805  1.0
  O  O26  1  0.226  0.867  0.305  1.0
  O  O27  1  0.216  0.057  0.125  1.0
  O  O28  1  0.478  0.290  0.038  1.0
  O  O29  1  0.474  0.787  0.543  1.0
  O  O30  1  0.054  0.814  0.564  1.0
  O  O31  1  0.061  0.307  0.056  1.0
  O  O32  1  0.672  0.098  0.331  1.0
  O  O33  1  0.685  0.594  0.839  1.0
  O  O34  1  0.328  0.902  0.669  1.0
  O  O35  1  0.315  0.406  0.161  1.0
  O  O36  1  0.939  0.693  0.944  1.0
  O  O37  1  0.946  0.186  0.436  1.0
  O  O38  1  0.526  0.213  0.457  1.0
  O  O39  1  0.522  0.710  0.962  1.0
  O  O40  1  0.774  0.133  0.695  1.0
  O  O41  1  0.798  0.630  0.195  1.0
  O  O42  1  0.795  0.442  0.382  1.0
  O  O43  1  0.135  0.339  0.587  1.0
  O  O44  1  0.427  0.603  0.353  1.0
  O  O45  1  0.573  0.397  0.647  1.0
  O  O46  1  0.865  0.661  0.413  1.0
  O  O47  1  0.205  0.558  0.618  1.0
[/CIF]
.