The crystal structure described by NaMgFe(SO4)2 crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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 three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. 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(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. is represented by the CIF card [CIF]
data_NaMgFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.203
_cell_length_c   7.584
_cell_angle_alpha   85.321
_cell_angle_beta   85.322
_cell_angle_gamma   70.628
_symmetry_Int_Tables_number   1
_cell_volume   192.707
_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  0.809  0.191  0.500  1.0
  Mg  Mg1  1  0.286  0.714  0.500  1.0
  Fe  Fe2  1  0.024  0.976  0.000  1.0
  S  S3  1  0.647  0.602  0.204  1.0
  S  S4  1  0.398  0.353  0.796  1.0
  O  O5  1  0.771  0.756  0.073  1.0
  O  O6  1  0.244  0.229  0.927  1.0
  O  O7  1  0.683  0.656  0.393  1.0
  O  O8  1  0.344  0.317  0.607  1.0
  O  O9  1  0.771  0.303  0.187  1.0
  O  O10  1  0.341  0.695  0.193  1.0
  O  O11  1  0.305  0.659  0.807  1.0
  O  O12  1  0.697  0.229  0.813  1.0
[/CIF]
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The crystal structure described by NaMgFe(SO4)2 crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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 three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. 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(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. is represented by the CIF card [CIF]
data_NaMgFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.203
_cell_length_c   7.584
_cell_angle_alpha   85.321
_cell_angle_beta   85.322
_cell_angle_gamma   70.628
_symmetry_Int_Tables_number   1
_cell_volume   192.707
_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  0.809  0.191  0.500  1.0
  Mg  Mg1  1  0.286  0.714  0.500  1.0
  Fe  Fe2  1  0.024  0.976  0.000  1.0
  S  S3  1  0.647  0.602  0.204  1.0
  S  S4  1  0.398  0.353  0.796  1.0
  O  O5  1  0.771  0.756  0.073  1.0
  O  O6  1  0.244  0.229  0.927  1.0
  O  O7  1  0.683  0.656  0.393  1.0
  O  O8  1  0.344  0.317  0.607  1.0
  O  O9  1  0.771  0.303  0.187  1.0
  O  O10  1  0.341  0.695  0.193  1.0
  O  O11  1  0.305  0.659  0.807  1.0
  O  O12  1  0.697  0.229  0.813  1.0
[/CIF]
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