The crystal structure described by NaCo2Se2O7 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form NaO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-79°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Na(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Na(1)O4 tetrahedra and edges with two equivalent Co(1)O6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(3) and two equivalent O(2) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(4) and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(3) is bonded to one Na(1), two equivalent Co(1), and one Se(1) atom to form corner-sharing ONaCo2Se tetrahedra. In the second O site, O(4) is bonded in a trigonal planar geometry to one Na(1), one Co(2), and one Se(2) atom. In the third O site, O(5) is bonded in a trigonal non-coplanar geometry to one Co(2) and two equivalent Co(1) atoms. In the fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Se(2) atom. In the fifth O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Co(2), and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCo2Se2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.053
_cell_length_b   8.380
_cell_length_c   13.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   685.467
_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  0.630  0.249  1.0
  Na  Na1  1  0.750  0.370  0.751  1.0
  Na  Na2  1  0.750  0.130  0.251  1.0
  Na  Na3  1  0.250  0.870  0.749  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.500  1.0
  Co  Co8  1  0.250  0.275  0.116  1.0
  Co  Co9  1  0.750  0.725  0.884  1.0
  Co  Co10  1  0.750  0.775  0.384  1.0
  Co  Co11  1  0.250  0.225  0.616  1.0
  Se  Se12  1  0.250  0.274  0.328  1.0
  Se  Se13  1  0.750  0.726  0.672  1.0
  Se  Se14  1  0.750  0.774  0.172  1.0
  Se  Se15  1  0.250  0.226  0.828  1.0
  Se  Se16  1  0.250  0.880  0.474  1.0
  Se  Se17  1  0.750  0.120  0.526  1.0
  Se  Se18  1  0.750  0.380  0.026  1.0
  Se  Se19  1  0.250  0.620  0.974  1.0
  O  O20  1  0.526  0.249  0.014  1.0
  O  O21  1  0.474  0.751  0.986  1.0
  O  O22  1  0.474  0.749  0.486  1.0
  O  O23  1  0.026  0.751  0.986  1.0
  O  O24  1  0.526  0.251  0.514  1.0
  O  O25  1  0.974  0.249  0.014  1.0
  O  O26  1  0.974  0.251  0.514  1.0
  O  O27  1  0.026  0.749  0.486  1.0
  O  O28  1  0.041  0.301  0.243  1.0
  O  O29  1  0.959  0.699  0.757  1.0
  O  O30  1  0.959  0.801  0.257  1.0
  O  O31  1  0.541  0.699  0.757  1.0
  O  O32  1  0.041  0.199  0.743  1.0
  O  O33  1  0.459  0.301  0.243  1.0
  O  O34  1  0.459  0.199  0.743  1.0
  O  O35  1  0.541  0.801  0.257  1.0
  O  O36  1  0.250  0.464  0.387  1.0
  O  O37  1  0.750  0.536  0.613  1.0
  O  O38  1  0.750  0.964  0.113  1.0
  O  O39  1  0.250  0.036  0.887  1.0
  O  O40  1  0.250  0.527  0.088  1.0
  O  O41  1  0.750  0.473  0.912  1.0
  O  O42  1  0.750  0.027  0.412  1.0
  O  O43  1  0.250  0.973  0.588  1.0
  O  O44  1  0.250  0.030  0.082  1.0
  O  O45  1  0.750  0.970  0.918  1.0
  O  O46  1  0.750  0.530  0.418  1.0
  O  O47  1  0.250  0.470  0.582  1.0
[/CIF]
.
The crystal structure described by NaCo2Se2O7 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form NaO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-79°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Na(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Na(1)O4 tetrahedra and edges with two equivalent Co(1)O6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(3) and two equivalent O(2) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(4) and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(3) is bonded to one Na(1), two equivalent Co(1), and one Se(1) atom to form corner-sharing ONaCo2Se tetrahedra. In the second O site, O(4) is bonded in a trigonal planar geometry to one Na(1), one Co(2), and one Se(2) atom. In the third O site, O(5) is bonded in a trigonal non-coplanar geometry to one Co(2) and two equivalent Co(1) atoms. In the fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Se(2) atom. In the fifth O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Co(2), and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCo2Se2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.053
_cell_length_b   8.380
_cell_length_c   13.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   685.467
_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  0.630  0.249  1.0
  Na  Na1  1  0.750  0.370  0.751  1.0
  Na  Na2  1  0.750  0.130  0.251  1.0
  Na  Na3  1  0.250  0.870  0.749  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.500  1.0
  Co  Co8  1  0.250  0.275  0.116  1.0
  Co  Co9  1  0.750  0.725  0.884  1.0
  Co  Co10  1  0.750  0.775  0.384  1.0
  Co  Co11  1  0.250  0.225  0.616  1.0
  Se  Se12  1  0.250  0.274  0.328  1.0
  Se  Se13  1  0.750  0.726  0.672  1.0
  Se  Se14  1  0.750  0.774  0.172  1.0
  Se  Se15  1  0.250  0.226  0.828  1.0
  Se  Se16  1  0.250  0.880  0.474  1.0
  Se  Se17  1  0.750  0.120  0.526  1.0
  Se  Se18  1  0.750  0.380  0.026  1.0
  Se  Se19  1  0.250  0.620  0.974  1.0
  O  O20  1  0.526  0.249  0.014  1.0
  O  O21  1  0.474  0.751  0.986  1.0
  O  O22  1  0.474  0.749  0.486  1.0
  O  O23  1  0.026  0.751  0.986  1.0
  O  O24  1  0.526  0.251  0.514  1.0
  O  O25  1  0.974  0.249  0.014  1.0
  O  O26  1  0.974  0.251  0.514  1.0
  O  O27  1  0.026  0.749  0.486  1.0
  O  O28  1  0.041  0.301  0.243  1.0
  O  O29  1  0.959  0.699  0.757  1.0
  O  O30  1  0.959  0.801  0.257  1.0
  O  O31  1  0.541  0.699  0.757  1.0
  O  O32  1  0.041  0.199  0.743  1.0
  O  O33  1  0.459  0.301  0.243  1.0
  O  O34  1  0.459  0.199  0.743  1.0
  O  O35  1  0.541  0.801  0.257  1.0
  O  O36  1  0.250  0.464  0.387  1.0
  O  O37  1  0.750  0.536  0.613  1.0
  O  O38  1  0.750  0.964  0.113  1.0
  O  O39  1  0.250  0.036  0.887  1.0
  O  O40  1  0.250  0.527  0.088  1.0
  O  O41  1  0.750  0.473  0.912  1.0
  O  O42  1  0.750  0.027  0.412  1.0
  O  O43  1  0.250  0.973  0.588  1.0
  O  O44  1  0.250  0.030  0.082  1.0
  O  O45  1  0.750  0.970  0.918  1.0
  O  O46  1  0.750  0.530  0.418  1.0
  O  O47  1  0.250  0.470  0.582  1.0
[/CIF]
.