The material structure described by Na3MgBiO4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and corners with four equivalent Bi(1)O5 trigonal bipyramids. Bi(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted BiO5 trigonal bipyramids that share corners with four equivalent Mg(1)O4 tetrahedra and edges with two equivalent Bi(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), two equivalent Na(2), one Mg(1), and two equivalent Bi(1) atoms to form distorted ONa3MgBi2 octahedra that share corners with four equivalent O(1)Na3MgBi2 octahedra, corners with two equivalent O(3)Na5Bi pentagonal pyramids, edges with three equivalent O(1)Na3MgBi2 octahedra, edges with two equivalent O(3)Na5Bi pentagonal pyramids, and  a faceface with one O(1)Na3MgBi2 octahedra. The corner-sharing octahedral tilt angles range from 28-41°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Na(1) and two equivalent Mg(1) atoms. In the third O site, O(3) is bonded to one Na(2), four equivalent Na(1), and one Bi(1) atom to form distorted ONa5Bi pentagonal pyramids that share corners with four equivalent O(1)Na3MgBi2 octahedra, edges with four equivalent O(1)Na3MgBi2 octahedra, and edges with two equivalent O(3)Na5Bi pentagonal pyramids. The corner-sharing octahedral tilt angles are 76°. is represented by the CIF card [CIF]
data_Na3MgBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.713
_cell_length_b   3.348
_cell_length_c   6.713
_cell_angle_alpha   90.000
_cell_angle_beta   58.456
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.574
_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  0.536  0.000  0.544  1.0
  Na  Na1  1  0.930  0.500  0.430  1.0
  Na  Na2  1  0.044  0.000  0.036  1.0
  Mg  Mg3  1  0.113  0.000  0.613  1.0
  Bi  Bi4  1  0.554  0.500  0.054  1.0
  O  O5  1  0.764  0.000  0.743  1.0
  O  O6  1  0.205  0.500  0.705  1.0
  O  O7  1  0.243  0.000  0.264  1.0
  O  O8  1  0.737  0.500  0.237  1.0
[/CIF]
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The material structure described by Na3MgBiO4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and corners with four equivalent Bi(1)O5 trigonal bipyramids. Bi(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted BiO5 trigonal bipyramids that share corners with four equivalent Mg(1)O4 tetrahedra and edges with two equivalent Bi(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), two equivalent Na(2), one Mg(1), and two equivalent Bi(1) atoms to form distorted ONa3MgBi2 octahedra that share corners with four equivalent O(1)Na3MgBi2 octahedra, corners with two equivalent O(3)Na5Bi pentagonal pyramids, edges with three equivalent O(1)Na3MgBi2 octahedra, edges with two equivalent O(3)Na5Bi pentagonal pyramids, and  a faceface with one O(1)Na3MgBi2 octahedra. The corner-sharing octahedral tilt angles range from 28-41°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Na(1) and two equivalent Mg(1) atoms. In the third O site, O(3) is bonded to one Na(2), four equivalent Na(1), and one Bi(1) atom to form distorted ONa5Bi pentagonal pyramids that share corners with four equivalent O(1)Na3MgBi2 octahedra, edges with four equivalent O(1)Na3MgBi2 octahedra, and edges with two equivalent O(3)Na5Bi pentagonal pyramids. The corner-sharing octahedral tilt angles are 76°. is represented by the CIF card [CIF]
data_Na3MgBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.713
_cell_length_b   3.348
_cell_length_c   6.713
_cell_angle_alpha   90.000
_cell_angle_beta   58.456
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.574
_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  0.536  0.000  0.544  1.0
  Na  Na1  1  0.930  0.500  0.430  1.0
  Na  Na2  1  0.044  0.000  0.036  1.0
  Mg  Mg3  1  0.113  0.000  0.613  1.0
  Bi  Bi4  1  0.554  0.500  0.054  1.0
  O  O5  1  0.764  0.000  0.743  1.0
  O  O6  1  0.205  0.500  0.705  1.0
  O  O7  1  0.243  0.000  0.264  1.0
  O  O8  1  0.737  0.500  0.237  1.0
[/CIF]
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