The material structure described by Na4CO4 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one C(1), one O(2), and six equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to one Na(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Na(2), four equivalent Na(1), and one C(1) atom. In the second O site, O(2) is bonded to one Na(2) and six equivalent Na(1) atoms to form distorted corner-sharing ONa7 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Na4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.865
_cell_length_b   4.865
_cell_length_c   4.865
_cell_angle_alpha   91.575
_cell_angle_beta   91.575
_cell_angle_gamma   91.575
_symmetry_Int_Tables_number   1
_cell_volume   114.985
_cell_formula_units_Z   1
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  0.529  0.989  0.546  1.0
  Na  Na1  1  0.546  0.529  0.989  1.0
  Na  Na2  1  0.197  0.197  0.197  1.0
  Na  Na3  1  0.989  0.546  0.529  1.0
  C  C4  1  0.909  0.909  0.909  1.0
  O  O5  1  0.694  0.017  0.022  1.0
  O  O6  1  0.022  0.694  0.017  1.0
  O  O7  1  0.017  0.022  0.694  1.0
  O  O8  1  0.479  0.479  0.479  1.0
[/CIF]
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The material structure described by Na4CO4 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one C(1), one O(2), and six equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to one Na(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Na(2), four equivalent Na(1), and one C(1) atom. In the second O site, O(2) is bonded to one Na(2) and six equivalent Na(1) atoms to form distorted corner-sharing ONa7 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Na4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.865
_cell_length_b   4.865
_cell_length_c   4.865
_cell_angle_alpha   91.575
_cell_angle_beta   91.575
_cell_angle_gamma   91.575
_symmetry_Int_Tables_number   1
_cell_volume   114.985
_cell_formula_units_Z   1
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  0.529  0.989  0.546  1.0
  Na  Na1  1  0.546  0.529  0.989  1.0
  Na  Na2  1  0.197  0.197  0.197  1.0
  Na  Na3  1  0.989  0.546  0.529  1.0
  C  C4  1  0.909  0.909  0.909  1.0
  O  O5  1  0.694  0.017  0.022  1.0
  O  O6  1  0.022  0.694  0.017  1.0
  O  O7  1  0.017  0.022  0.694  1.0
  O  O8  1  0.479  0.479  0.479  1.0
[/CIF]
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