The material structure described by Na3CoCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent Co(1)O5 trigonal bipyramids. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Na(1)O6 octahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra and corners with three equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-55°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Co(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Co(1), and one P(1) atom to form distorted corner-sharing ONa2CoP trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Co(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(2), two equivalent Na(3), and one P(1) atom to form distorted ONa3P trigonal pyramids that share corners with two equivalent O(3)Na2CoP trigonal pyramids and corners with two equivalent O(6)Na3P trigonal pyramids. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Co(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Na3CoPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.997
_cell_length_b   5.298
_cell_length_c   6.623
_cell_angle_alpha   89.994
_cell_angle_beta   90.002
_cell_angle_gamma   90.172
_symmetry_Int_Tables_number   1
_cell_volume   315.671
_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
  Na  Na0  1  0.006  0.006  0.486  1.0
  Na  Na1  1  0.168  0.439  0.219  1.0
  Na  Na2  1  0.489  0.489  0.491  1.0
  Na  Na3  1  0.511  0.511  0.991  1.0
  Na  Na4  1  0.832  0.561  0.719  1.0
  Na  Na5  1  0.994  0.994  0.986  1.0
  Co  Co6  1  0.293  0.030  0.749  1.0
  Co  Co7  1  0.707  0.969  0.249  1.0
  P  P8  1  0.348  0.982  0.238  1.0
  P  P9  1  0.652  0.018  0.738  1.0
  C  C10  1  0.155  0.500  0.737  1.0
  C  C11  1  0.846  0.500  0.237  1.0
  O  O12  1  0.049  0.332  0.743  1.0
  O  O13  1  0.120  0.740  0.732  1.0
  O  O14  1  0.251  0.067  0.051  1.0
  O  O15  1  0.259  0.080  0.425  1.0
  O  O16  1  0.292  0.430  0.738  1.0
  O  O17  1  0.366  0.694  0.239  1.0
  O  O18  1  0.501  0.119  0.228  1.0
  O  O19  1  0.499  0.881  0.728  1.0
  O  O20  1  0.634  0.306  0.739  1.0
  O  O21  1  0.708  0.570  0.238  1.0
  O  O22  1  0.741  0.920  0.925  1.0
  O  O23  1  0.749  0.933  0.551  1.0
  O  O24  1  0.880  0.260  0.232  1.0
  O  O25  1  0.952  0.668  0.243  1.0
[/CIF]
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The material structure described by Na3CoCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent Co(1)O5 trigonal bipyramids. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Na(1)O6 octahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra and corners with three equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-55°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Co(1), and one C(1) atom. In the third O site, O(3) is bonded to one Na(1), one Na(2), one Co(1), and one P(1) atom to form distorted corner-sharing ONa2CoP trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Co(1), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(2), two equivalent Na(3), and one P(1) atom to form distorted ONa3P trigonal pyramids that share corners with two equivalent O(3)Na2CoP trigonal pyramids and corners with two equivalent O(6)Na3P trigonal pyramids. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Co(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Na3CoPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.997
_cell_length_b   5.298
_cell_length_c   6.623
_cell_angle_alpha   89.994
_cell_angle_beta   90.002
_cell_angle_gamma   90.172
_symmetry_Int_Tables_number   1
_cell_volume   315.671
_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
  Na  Na0  1  0.006  0.006  0.486  1.0
  Na  Na1  1  0.168  0.439  0.219  1.0
  Na  Na2  1  0.489  0.489  0.491  1.0
  Na  Na3  1  0.511  0.511  0.991  1.0
  Na  Na4  1  0.832  0.561  0.719  1.0
  Na  Na5  1  0.994  0.994  0.986  1.0
  Co  Co6  1  0.293  0.030  0.749  1.0
  Co  Co7  1  0.707  0.969  0.249  1.0
  P  P8  1  0.348  0.982  0.238  1.0
  P  P9  1  0.652  0.018  0.738  1.0
  C  C10  1  0.155  0.500  0.737  1.0
  C  C11  1  0.846  0.500  0.237  1.0
  O  O12  1  0.049  0.332  0.743  1.0
  O  O13  1  0.120  0.740  0.732  1.0
  O  O14  1  0.251  0.067  0.051  1.0
  O  O15  1  0.259  0.080  0.425  1.0
  O  O16  1  0.292  0.430  0.738  1.0
  O  O17  1  0.366  0.694  0.239  1.0
  O  O18  1  0.501  0.119  0.228  1.0
  O  O19  1  0.499  0.881  0.728  1.0
  O  O20  1  0.634  0.306  0.739  1.0
  O  O21  1  0.708  0.570  0.238  1.0
  O  O22  1  0.741  0.920  0.925  1.0
  O  O23  1  0.749  0.933  0.551  1.0
  O  O24  1  0.880  0.260  0.232  1.0
  O  O25  1  0.952  0.668  0.243  1.0
[/CIF]
.