The material described by Na3CoCPO7 crystallizes in the triclinic P-1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(4), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(2), one O(3), one O(4), and one O(5) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(6), one O(8), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), one O(5), and one O(7) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(5), one O(7), and one O(9) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(13), one O(14), one O(4), one O(6), and one O(8) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(11), one O(14), one O(2), one O(6), and one O(7) atom to form distorted CoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(12), one O(13), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent 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(4), 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(3), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(6), one Co(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Co(1), and one C(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(5), and one C(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(6), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal bipyramidal geometry to one Na(2), one Na(4), one Na(5), one Co(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), one Na(3), one Na(6), one Co(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(5), one Co(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(6), one Co(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(5), one Co(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(4), one Na(6), one Co(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Co(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Co(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Na(1), one Na(5), one Na(6), one Co(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Na(2), one Na(5), one Na(6), one Co(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Na3CoPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   6.734
_cell_length_c   8.926
_cell_angle_alpha   89.999
_cell_angle_beta   88.252
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   315.117
_cell_formula_units_Z   2
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
  C  C0  1  0.712  0.750  0.061  1.0
  C  C1  1  0.288  0.250  0.939  1.0
  Co  Co2  1  0.777  0.750  0.347  1.0
  Co  Co3  1  0.223  0.250  0.653  1.0
  Na  Na4  1  0.774  0.250  0.083  1.0
  Na  Na5  1  0.226  0.750  0.917  1.0
  Na  Na6  1  0.256  0.008  0.273  1.0
  Na  Na7  1  0.256  0.492  0.273  1.0
  Na  Na8  1  0.744  0.992  0.727  1.0
  Na  Na9  1  0.744  0.508  0.727  1.0
  O  O10  1  0.938  0.750  0.119  1.0
  O  O11  1  0.062  0.250  0.881  1.0
  O  O12  1  0.313  0.250  0.082  1.0
  O  O13  1  0.687  0.750  0.918  1.0
  O  O14  1  0.514  0.750  0.153  1.0
  O  O15  1  0.486  0.250  0.847  1.0
  O  O16  1  0.144  0.750  0.434  1.0
  O  O17  1  0.856  0.250  0.566  1.0
  O  O18  1  0.421  0.250  0.448  1.0
  O  O19  1  0.579  0.750  0.552  1.0
  O  O20  1  0.787  0.065  0.317  1.0
  O  O21  1  0.787  0.435  0.317  1.0
  O  O22  1  0.213  0.935  0.683  1.0
  O  O23  1  0.213  0.565  0.683  1.0
  P  P24  1  0.716  0.250  0.416  1.0
  P  P25  1  0.284  0.750  0.584  1.0
[/CIF]
.
The material described by Na3CoCPO7 crystallizes in the triclinic P-1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(4), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(2), one O(3), one O(4), and one O(5) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(6), one O(8), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), one O(5), and one O(7) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(5), one O(7), and one O(9) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(13), one O(14), one O(4), one O(6), and one O(8) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(11), one O(14), one O(2), one O(6), and one O(7) atom to form distorted CoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(12), one O(13), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent 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(4), 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(3), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(6), one Co(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Co(1), and one C(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(5), and one C(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(6), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal bipyramidal geometry to one Na(2), one Na(4), one Na(5), one Co(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), one Na(3), one Na(6), one Co(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(5), one Co(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(6), one Co(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(5), one Co(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(4), one Na(6), one Co(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Co(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Co(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Na(1), one Na(5), one Na(6), one Co(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Na(2), one Na(5), one Na(6), one Co(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Na3CoPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   6.734
_cell_length_c   8.926
_cell_angle_alpha   89.999
_cell_angle_beta   88.252
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   315.117
_cell_formula_units_Z   2
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
  C  C0  1  0.712  0.750  0.061  1.0
  C  C1  1  0.288  0.250  0.939  1.0
  Co  Co2  1  0.777  0.750  0.347  1.0
  Co  Co3  1  0.223  0.250  0.653  1.0
  Na  Na4  1  0.774  0.250  0.083  1.0
  Na  Na5  1  0.226  0.750  0.917  1.0
  Na  Na6  1  0.256  0.008  0.273  1.0
  Na  Na7  1  0.256  0.492  0.273  1.0
  Na  Na8  1  0.744  0.992  0.727  1.0
  Na  Na9  1  0.744  0.508  0.727  1.0
  O  O10  1  0.938  0.750  0.119  1.0
  O  O11  1  0.062  0.250  0.881  1.0
  O  O12  1  0.313  0.250  0.082  1.0
  O  O13  1  0.687  0.750  0.918  1.0
  O  O14  1  0.514  0.750  0.153  1.0
  O  O15  1  0.486  0.250  0.847  1.0
  O  O16  1  0.144  0.750  0.434  1.0
  O  O17  1  0.856  0.250  0.566  1.0
  O  O18  1  0.421  0.250  0.448  1.0
  O  O19  1  0.579  0.750  0.552  1.0
  O  O20  1  0.787  0.065  0.317  1.0
  O  O21  1  0.787  0.435  0.317  1.0
  O  O22  1  0.213  0.935  0.683  1.0
  O  O23  1  0.213  0.565  0.683  1.0
  P  P24  1  0.716  0.250  0.416  1.0
  P  P25  1  0.284  0.750  0.584  1.0
[/CIF]
.