The material structure described by BaMg(FeS2)2 is Hausmannite-derived structured and crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to two equivalent Mg(1) and four equivalent S(1) atoms to form BaMg2S4 octahedra that share corners with two equivalent Ba(1)Mg2S4 octahedra and corners with eight equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedra are not tilted. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and four equivalent S(1) atoms. Fe(1) is bonded to four equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with four equivalent Ba(1)Mg2S4 octahedra and edges with two equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. S(1) is bonded in a rectangular see-saw-like geometry to one Ba(1), one Mg(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_BaMg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.469
_cell_length_b   6.213
_cell_length_c   6.213
_cell_angle_alpha   74.283
_cell_angle_beta   58.626
_cell_angle_gamma   58.627
_symmetry_Int_Tables_number   1
_cell_volume   182.001
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.750  0.500  0.500  1.0
  Fe  Fe3  1  0.250  0.500  0.500  1.0
  S  S4  1  0.376  0.430  0.817  1.0
  S  S5  1  0.193  0.183  0.431  1.0
  S  S6  1  0.807  0.817  0.569  1.0
  S  S7  1  0.624  0.570  0.183  1.0
[/CIF]
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The material structure described by BaMg(FeS2)2 is Hausmannite-derived structured and crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to two equivalent Mg(1) and four equivalent S(1) atoms to form BaMg2S4 octahedra that share corners with two equivalent Ba(1)Mg2S4 octahedra and corners with eight equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedra are not tilted. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and four equivalent S(1) atoms. Fe(1) is bonded to four equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with four equivalent Ba(1)Mg2S4 octahedra and edges with two equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. S(1) is bonded in a rectangular see-saw-like geometry to one Ba(1), one Mg(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_BaMg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.469
_cell_length_b   6.213
_cell_length_c   6.213
_cell_angle_alpha   74.283
_cell_angle_beta   58.626
_cell_angle_gamma   58.627
_symmetry_Int_Tables_number   1
_cell_volume   182.001
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.750  0.500  0.500  1.0
  Fe  Fe3  1  0.250  0.500  0.500  1.0
  S  S4  1  0.376  0.430  0.817  1.0
  S  S5  1  0.193  0.183  0.431  1.0
  S  S6  1  0.807  0.817  0.569  1.0
  S  S7  1  0.624  0.570  0.183  1.0
[/CIF]
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