The crystal structure described by Na4Mg(FeO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. In the third Na site, Na(3) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted NaO5 square pyramids that share corners with four equivalent Mg(1)O4 trigonal pyramids and edges with two equivalent Fe(2)O5 trigonal bipyramids. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mg(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted MgO4 trigonal pyramids that share corners with four equivalent Na(3)O5 square pyramids and corners with three equivalent Fe(2)O5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share corners with three equivalent Mg(1)O4 trigonal pyramids and edges with two equivalent Na(3)O5 square pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), one Na(4), one Mg(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Mg(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), one Na(4), one Mg(1), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. In the sixth O site, O(6) is bonded to one Na(1), one Na(2), one Na(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing ONa3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF file [CIF]
data_Na4Mg(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.712
_cell_length_b   6.682
_cell_length_c   5.518
_cell_angle_alpha   93.646
_cell_angle_beta   106.146
_cell_angle_gamma   53.990
_symmetry_Int_Tables_number   1
_cell_volume   162.271
_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  0.675  0.606  0.298  1.0
  Na  Na1  1  0.225  0.171  0.585  1.0
  Na  Na2  1  0.740  0.816  0.929  1.0
  Na  Na3  1  0.351  0.383  0.056  1.0
  Mg  Mg4  1  0.388  0.537  0.628  1.0
  Fe  Fe5  1  0.837  0.962  0.474  1.0
  Fe  Fe6  1  0.095  0.008  0.067  1.0
  O  O7  1  0.327  0.817  0.824  1.0
  O  O8  1  0.172  0.727  0.271  1.0
  O  O9  1  0.993  0.619  0.636  1.0
  O  O10  1  0.696  0.171  0.758  1.0
  O  O11  1  0.437  0.042  0.243  1.0
  O  O12  1  0.836  0.212  0.291  1.0
[/CIF]
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The crystal structure described by Na4Mg(FeO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. In the third Na site, Na(3) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted NaO5 square pyramids that share corners with four equivalent Mg(1)O4 trigonal pyramids and edges with two equivalent Fe(2)O5 trigonal bipyramids. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mg(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted MgO4 trigonal pyramids that share corners with four equivalent Na(3)O5 square pyramids and corners with three equivalent Fe(2)O5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share corners with three equivalent Mg(1)O4 trigonal pyramids and edges with two equivalent Na(3)O5 square pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), one Na(4), one Mg(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Mg(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), one Na(4), one Mg(1), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. In the sixth O site, O(6) is bonded to one Na(1), one Na(2), one Na(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing ONa3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF file [CIF]
data_Na4Mg(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.712
_cell_length_b   6.682
_cell_length_c   5.518
_cell_angle_alpha   93.646
_cell_angle_beta   106.146
_cell_angle_gamma   53.990
_symmetry_Int_Tables_number   1
_cell_volume   162.271
_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  0.675  0.606  0.298  1.0
  Na  Na1  1  0.225  0.171  0.585  1.0
  Na  Na2  1  0.740  0.816  0.929  1.0
  Na  Na3  1  0.351  0.383  0.056  1.0
  Mg  Mg4  1  0.388  0.537  0.628  1.0
  Fe  Fe5  1  0.837  0.962  0.474  1.0
  Fe  Fe6  1  0.095  0.008  0.067  1.0
  O  O7  1  0.327  0.817  0.824  1.0
  O  O8  1  0.172  0.727  0.271  1.0
  O  O9  1  0.993  0.619  0.636  1.0
  O  O10  1  0.696  0.171  0.758  1.0
  O  O11  1  0.437  0.042  0.243  1.0
  O  O12  1  0.836  0.212  0.291  1.0
[/CIF]
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