The material structure described by Na3BiO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the third Na site, Na(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Bi(1) atom to form ONa5Bi octahedra that share corners with two equivalent O(1)Na5Bi octahedra, corners with four equivalent O(2)Na4Bi2 octahedra, edges with six equivalent O(2)Na4Bi2 octahedra, and edges with six equivalent O(1)Na5Bi octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the second O site, O(2) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Bi(1) atoms to form ONa4Bi2 octahedra that share corners with two equivalent O(2)Na4Bi2 octahedra, corners with four equivalent O(1)Na5Bi octahedra, edges with six equivalent O(2)Na4Bi2 octahedra, and edges with six equivalent O(1)Na5Bi octahedra. The corner-sharing octahedral tilt angles range from 6-12°. is represented by the CIF file [CIF]
data_Na3BiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.651
_cell_length_b   5.820
_cell_length_c   6.668
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.803
_symmetry_Int_Tables_number   1
_cell_volume   206.351
_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  0.750  0.000  0.382  1.0
  Na  Na1  1  0.250  0.500  0.398  1.0
  Na  Na2  1  0.750  0.500  0.130  1.0
  Na  Na3  1  0.250  0.500  0.870  1.0
  Na  Na4  1  0.250  0.000  0.618  1.0
  Na  Na5  1  0.750  0.500  0.602  1.0
  Bi  Bi6  1  0.750  0.000  0.863  1.0
  Bi  Bi7  1  0.250  0.000  0.137  1.0
  O  O8  1  0.971  0.237  0.651  1.0
  O  O9  1  0.529  0.763  0.651  1.0
  O  O10  1  0.029  0.763  0.349  1.0
  O  O11  1  0.471  0.237  0.349  1.0
  O  O12  1  0.498  0.211  0.898  1.0
  O  O13  1  0.002  0.789  0.898  1.0
  O  O14  1  0.998  0.211  0.102  1.0
  O  O15  1  0.502  0.789  0.102  1.0
[/CIF]
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The material structure described by Na3BiO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the third Na site, Na(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(2)O6 octahedra, and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(3), two equivalent Na(1), two equivalent Na(2), and one Bi(1) atom to form ONa5Bi octahedra that share corners with two equivalent O(1)Na5Bi octahedra, corners with four equivalent O(2)Na4Bi2 octahedra, edges with six equivalent O(2)Na4Bi2 octahedra, and edges with six equivalent O(1)Na5Bi octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the second O site, O(2) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Bi(1) atoms to form ONa4Bi2 octahedra that share corners with two equivalent O(2)Na4Bi2 octahedra, corners with four equivalent O(1)Na5Bi octahedra, edges with six equivalent O(2)Na4Bi2 octahedra, and edges with six equivalent O(1)Na5Bi octahedra. The corner-sharing octahedral tilt angles range from 6-12°. is represented by the CIF file [CIF]
data_Na3BiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.651
_cell_length_b   5.820
_cell_length_c   6.668
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.803
_symmetry_Int_Tables_number   1
_cell_volume   206.351
_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  0.750  0.000  0.382  1.0
  Na  Na1  1  0.250  0.500  0.398  1.0
  Na  Na2  1  0.750  0.500  0.130  1.0
  Na  Na3  1  0.250  0.500  0.870  1.0
  Na  Na4  1  0.250  0.000  0.618  1.0
  Na  Na5  1  0.750  0.500  0.602  1.0
  Bi  Bi6  1  0.750  0.000  0.863  1.0
  Bi  Bi7  1  0.250  0.000  0.137  1.0
  O  O8  1  0.971  0.237  0.651  1.0
  O  O9  1  0.529  0.763  0.651  1.0
  O  O10  1  0.029  0.763  0.349  1.0
  O  O11  1  0.471  0.237  0.349  1.0
  O  O12  1  0.498  0.211  0.898  1.0
  O  O13  1  0.002  0.789  0.898  1.0
  O  O14  1  0.998  0.211  0.102  1.0
  O  O15  1  0.502  0.789  0.102  1.0
[/CIF]
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