The material described by Na7(CuO3)2 crystallizes in the monoclinic C2/c space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing NaO4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Na site, Na(4) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. Cu(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), one Na(3), one Na(4), two equivalent Na(1), and one Cu(1) atom to form a mixture of distorted corner, face, and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Na(4), two equivalent Na(3), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles range from 39-60°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Na7(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.831
_cell_length_b   7.831
_cell_length_c   10.726
_cell_angle_alpha   76.309
_cell_angle_beta   76.309
_cell_angle_gamma   43.184
_symmetry_Int_Tables_number   1
_cell_volume   435.273
_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  0.304  0.578  0.151  1.0
  Na  Na1  1  0.426  0.239  0.405  1.0
  Na  Na2  1  0.578  0.304  0.651  1.0
  Na  Na3  1  0.811  0.741  0.304  1.0
  Na  Na4  1  0.239  0.426  0.905  1.0
  Na  Na5  1  0.259  0.189  0.196  1.0
  Na  Na6  1  0.741  0.811  0.804  1.0
  Na  Na7  1  0.761  0.574  0.095  1.0
  Na  Na8  1  0.189  0.259  0.696  1.0
  Na  Na9  1  0.422  0.696  0.349  1.0
  Na  Na10  1  0.574  0.761  0.595  1.0
  Na  Na11  1  0.931  0.069  0.250  1.0
  Na  Na12  1  0.696  0.422  0.849  1.0
  Na  Na13  1  0.069  0.931  0.750  1.0
  Cu  Cu14  1  0.756  0.997  0.039  1.0
  Cu  Cu15  1  0.997  0.756  0.539  1.0
  Cu  Cu16  1  0.003  0.244  0.461  1.0
  Cu  Cu17  1  0.244  0.003  0.961  1.0
  O  O18  1  0.132  0.674  0.372  1.0
  O  O19  1  0.607  0.149  0.191  1.0
  O  O20  1  0.674  0.132  0.872  1.0
  O  O21  1  1.000  0.652  0.082  1.0
  O  O22  1  0.149  0.607  0.691  1.0
  O  O23  1  0.348  0.000  0.418  1.0
  O  O24  1  0.652  1.000  0.582  1.0
  O  O25  1  0.851  0.393  0.309  1.0
  O  O26  1  0.000  0.348  0.918  1.0
  O  O27  1  0.326  0.868  0.128  1.0
  O  O28  1  0.393  0.851  0.809  1.0
  O  O29  1  0.868  0.326  0.628  1.0
[/CIF]
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The material described by Na7(CuO3)2 crystallizes in the monoclinic C2/c space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing NaO4 trigonal pyramids. In the second Na site, Na(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Na site, Na(4) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. Cu(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), one Na(3), one Na(4), two equivalent Na(1), and one Cu(1) atom to form a mixture of distorted corner, face, and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Na(4), two equivalent Na(3), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles range from 39-60°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Na7(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.831
_cell_length_b   7.831
_cell_length_c   10.726
_cell_angle_alpha   76.309
_cell_angle_beta   76.309
_cell_angle_gamma   43.184
_symmetry_Int_Tables_number   1
_cell_volume   435.273
_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  0.304  0.578  0.151  1.0
  Na  Na1  1  0.426  0.239  0.405  1.0
  Na  Na2  1  0.578  0.304  0.651  1.0
  Na  Na3  1  0.811  0.741  0.304  1.0
  Na  Na4  1  0.239  0.426  0.905  1.0
  Na  Na5  1  0.259  0.189  0.196  1.0
  Na  Na6  1  0.741  0.811  0.804  1.0
  Na  Na7  1  0.761  0.574  0.095  1.0
  Na  Na8  1  0.189  0.259  0.696  1.0
  Na  Na9  1  0.422  0.696  0.349  1.0
  Na  Na10  1  0.574  0.761  0.595  1.0
  Na  Na11  1  0.931  0.069  0.250  1.0
  Na  Na12  1  0.696  0.422  0.849  1.0
  Na  Na13  1  0.069  0.931  0.750  1.0
  Cu  Cu14  1  0.756  0.997  0.039  1.0
  Cu  Cu15  1  0.997  0.756  0.539  1.0
  Cu  Cu16  1  0.003  0.244  0.461  1.0
  Cu  Cu17  1  0.244  0.003  0.961  1.0
  O  O18  1  0.132  0.674  0.372  1.0
  O  O19  1  0.607  0.149  0.191  1.0
  O  O20  1  0.674  0.132  0.872  1.0
  O  O21  1  1.000  0.652  0.082  1.0
  O  O22  1  0.149  0.607  0.691  1.0
  O  O23  1  0.348  0.000  0.418  1.0
  O  O24  1  0.652  1.000  0.582  1.0
  O  O25  1  0.851  0.393  0.309  1.0
  O  O26  1  0.000  0.348  0.918  1.0
  O  O27  1  0.326  0.868  0.128  1.0
  O  O28  1  0.393  0.851  0.809  1.0
  O  O29  1  0.868  0.326  0.628  1.0
[/CIF]
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