The material structure described by BaMg(FeS2)2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and three equivalent S(4) atoms. Mg(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted edge-sharing FeS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), one Mg(1), one Fe(1), and one Fe(2) atom to form distorted corner-sharing SBa2MgFe2 square pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Fe(1), and one Fe(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), one Fe(1), and one Fe(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.063
_cell_length_b   6.376
_cell_length_c   6.928
_cell_angle_alpha   60.258
_cell_angle_beta   68.613
_cell_angle_gamma   66.556
_symmetry_Int_Tables_number   1
_cell_volume   174.179
_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  0.859  0.188  0.094  1.0
  Mg  Mg1  1  0.282  0.755  0.680  1.0
  Fe  Fe2  1  0.774  0.488  0.462  1.0
  Fe  Fe3  1  0.275  0.488  0.462  1.0
  S  S4  1  0.471  0.298  0.760  1.0
  S  S5  1  0.184  0.209  0.423  1.0
  S  S6  1  0.852  0.726  0.570  1.0
  S  S7  1  0.566  0.691  0.175  1.0
[/CIF]
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The material structure described by BaMg(FeS2)2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and three equivalent S(4) atoms. Mg(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted edge-sharing FeS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), one Mg(1), one Fe(1), and one Fe(2) atom to form distorted corner-sharing SBa2MgFe2 square pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Fe(1), and one Fe(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), one Fe(1), and one Fe(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMg(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.063
_cell_length_b   6.376
_cell_length_c   6.928
_cell_angle_alpha   60.258
_cell_angle_beta   68.613
_cell_angle_gamma   66.556
_symmetry_Int_Tables_number   1
_cell_volume   174.179
_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  0.859  0.188  0.094  1.0
  Mg  Mg1  1  0.282  0.755  0.680  1.0
  Fe  Fe2  1  0.774  0.488  0.462  1.0
  Fe  Fe3  1  0.275  0.488  0.462  1.0
  S  S4  1  0.471  0.298  0.760  1.0
  S  S5  1  0.184  0.209  0.423  1.0
  S  S6  1  0.852  0.726  0.570  1.0
  S  S7  1  0.566  0.691  0.175  1.0
[/CIF]
.