The material described by NaMgFe(SO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to six equivalent O(3) atoms. Mg(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Fe(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. is represented by the CIF card [CIF]
data_NaMgFe(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.959
_cell_length_b   8.959
_cell_length_c   8.959
_cell_angle_alpha   57.512
_cell_angle_beta   57.512
_cell_angle_gamma   57.512
_symmetry_Int_Tables_number   1
_cell_volume   479.349
_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  0.000  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.148  0.148  0.148  1.0
  Mg  Mg3  1  0.852  0.852  0.852  1.0
  Fe  Fe4  1  0.351  0.351  0.351  1.0
  Fe  Fe5  1  0.649  0.649  0.649  1.0
  S  S6  1  0.756  0.040  0.451  1.0
  S  S7  1  0.040  0.451  0.756  1.0
  S  S8  1  0.451  0.756  0.040  1.0
  S  S9  1  0.549  0.244  0.960  1.0
  S  S10  1  0.960  0.549  0.244  1.0
  S  S11  1  0.244  0.960  0.549  1.0
  O  O12  1  0.277  0.124  0.518  1.0
  O  O13  1  0.518  0.277  0.124  1.0
  O  O14  1  0.913  0.070  0.272  1.0
  O  O15  1  0.124  0.518  0.277  1.0
  O  O16  1  0.581  0.214  0.437  1.0
  O  O17  1  0.794  0.007  0.608  1.0
  O  O18  1  0.070  0.272  0.913  1.0
  O  O19  1  0.214  0.437  0.581  1.0
  O  O20  1  0.437  0.581  0.214  1.0
  O  O21  1  0.392  0.206  0.993  1.0
  O  O22  1  0.728  0.087  0.930  1.0
  O  O23  1  0.007  0.608  0.794  1.0
  O  O24  1  0.993  0.392  0.206  1.0
  O  O25  1  0.272  0.913  0.070  1.0
  O  O26  1  0.608  0.794  0.007  1.0
  O  O27  1  0.563  0.419  0.786  1.0
  O  O28  1  0.786  0.563  0.419  1.0
  O  O29  1  0.930  0.728  0.087  1.0
  O  O30  1  0.206  0.993  0.392  1.0
  O  O31  1  0.419  0.786  0.563  1.0
  O  O32  1  0.876  0.482  0.723  1.0
  O  O33  1  0.087  0.930  0.728  1.0
  O  O34  1  0.482  0.723  0.876  1.0
  O  O35  1  0.723  0.876  0.482  1.0
[/CIF]
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The material described by NaMgFe(SO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to six equivalent O(3) atoms. Mg(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Fe(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. is represented by the CIF card [CIF]
data_NaMgFe(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.959
_cell_length_b   8.959
_cell_length_c   8.959
_cell_angle_alpha   57.512
_cell_angle_beta   57.512
_cell_angle_gamma   57.512
_symmetry_Int_Tables_number   1
_cell_volume   479.349
_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  0.000  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.148  0.148  0.148  1.0
  Mg  Mg3  1  0.852  0.852  0.852  1.0
  Fe  Fe4  1  0.351  0.351  0.351  1.0
  Fe  Fe5  1  0.649  0.649  0.649  1.0
  S  S6  1  0.756  0.040  0.451  1.0
  S  S7  1  0.040  0.451  0.756  1.0
  S  S8  1  0.451  0.756  0.040  1.0
  S  S9  1  0.549  0.244  0.960  1.0
  S  S10  1  0.960  0.549  0.244  1.0
  S  S11  1  0.244  0.960  0.549  1.0
  O  O12  1  0.277  0.124  0.518  1.0
  O  O13  1  0.518  0.277  0.124  1.0
  O  O14  1  0.913  0.070  0.272  1.0
  O  O15  1  0.124  0.518  0.277  1.0
  O  O16  1  0.581  0.214  0.437  1.0
  O  O17  1  0.794  0.007  0.608  1.0
  O  O18  1  0.070  0.272  0.913  1.0
  O  O19  1  0.214  0.437  0.581  1.0
  O  O20  1  0.437  0.581  0.214  1.0
  O  O21  1  0.392  0.206  0.993  1.0
  O  O22  1  0.728  0.087  0.930  1.0
  O  O23  1  0.007  0.608  0.794  1.0
  O  O24  1  0.993  0.392  0.206  1.0
  O  O25  1  0.272  0.913  0.070  1.0
  O  O26  1  0.608  0.794  0.007  1.0
  O  O27  1  0.563  0.419  0.786  1.0
  O  O28  1  0.786  0.563  0.419  1.0
  O  O29  1  0.930  0.728  0.087  1.0
  O  O30  1  0.206  0.993  0.392  1.0
  O  O31  1  0.419  0.786  0.563  1.0
  O  O32  1  0.876  0.482  0.723  1.0
  O  O33  1  0.087  0.930  0.728  1.0
  O  O34  1  0.482  0.723  0.876  1.0
  O  O35  1  0.723  0.876  0.482  1.0
[/CIF]
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