The crystal structure described by Mg(FeS2)2 crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Fe(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share edges with two equivalent Fe(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form a mixture of corner and edge-sharing SMg2Fe3 square pyramids. is represented by the CIF card [CIF]
data_Mg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.976
_cell_length_b   6.976
_cell_length_c   6.976
_cell_angle_alpha   120.446
_cell_angle_beta   118.422
_cell_angle_gamma   90.992
_symmetry_Int_Tables_number   1
_cell_volume   241.968
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.710  0.745  0.965  1.0
  S  S7  1  0.262  0.270  0.508  1.0
  S  S8  1  0.279  0.745  0.535  1.0
  S  S9  1  0.738  0.246  0.008  1.0
  S  S10  1  0.721  0.255  0.465  1.0
  S  S11  1  0.738  0.730  0.492  1.0
  S  S12  1  0.262  0.754  0.992  1.0
  S  S13  1  0.290  0.255  0.035  1.0
[/CIF]
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The crystal structure described by Mg(FeS2)2 crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Fe(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share edges with two equivalent Fe(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form a mixture of corner and edge-sharing SMg2Fe3 square pyramids. is represented by the CIF card [CIF]
data_Mg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.976
_cell_length_b   6.976
_cell_length_c   6.976
_cell_angle_alpha   120.446
_cell_angle_beta   118.422
_cell_angle_gamma   90.992
_symmetry_Int_Tables_number   1
_cell_volume   241.968
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.710  0.745  0.965  1.0
  S  S7  1  0.262  0.270  0.508  1.0
  S  S8  1  0.279  0.745  0.535  1.0
  S  S9  1  0.738  0.246  0.008  1.0
  S  S10  1  0.721  0.255  0.465  1.0
  S  S11  1  0.738  0.730  0.492  1.0
  S  S12  1  0.262  0.754  0.992  1.0
  S  S13  1  0.290  0.255  0.035  1.0
[/CIF]
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