The material described by FeBiS2Br crystallizes in the monoclinic C2/m space group. 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 corners with two equivalent Fe(2)S2Br4 octahedra and edges with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and four equivalent Br(1) atoms to form FeS2Br4 octahedra that share corners with two equivalent Fe(1)S6 octahedra and edges with two equivalent Fe(2)S2Br4 octahedra. The corner-sharing octahedral tilt angles are 37°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent S(2), three equivalent S(1), and one Br(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1) and three equivalent Bi(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Bi(1) atoms. Br(1) is bonded in a distorted water-like geometry to two equivalent Fe(2) and one Bi(1) atom. is represented by the CIF card [CIF]
data_FeBiS2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.442
_cell_length_b   6.442
_cell_length_c   8.880
_cell_angle_alpha   87.844
_cell_angle_beta   87.844
_cell_angle_gamma   33.613
_symmetry_Int_Tables_number   1
_cell_volume   203.845
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Bi  Bi2  1  0.283  0.283  0.787  1.0
  Bi  Bi3  1  0.717  0.717  0.213  1.0
  S  S4  1  0.616  0.616  0.956  1.0
  S  S5  1  0.384  0.384  0.044  1.0
  S  S6  1  0.061  0.061  0.249  1.0
  S  S7  1  0.939  0.939  0.751  1.0
  Br  Br8  1  0.376  0.376  0.451  1.0
  Br  Br9  1  0.624  0.624  0.549  1.0
[/CIF]
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The material described by FeBiS2Br crystallizes in the monoclinic C2/m space group. 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 corners with two equivalent Fe(2)S2Br4 octahedra and edges with two equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and four equivalent Br(1) atoms to form FeS2Br4 octahedra that share corners with two equivalent Fe(1)S6 octahedra and edges with two equivalent Fe(2)S2Br4 octahedra. The corner-sharing octahedral tilt angles are 37°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent S(2), three equivalent S(1), and one Br(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1) and three equivalent Bi(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Bi(1) atoms. Br(1) is bonded in a distorted water-like geometry to two equivalent Fe(2) and one Bi(1) atom. is represented by the CIF card [CIF]
data_FeBiS2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.442
_cell_length_b   6.442
_cell_length_c   8.880
_cell_angle_alpha   87.844
_cell_angle_beta   87.844
_cell_angle_gamma   33.613
_symmetry_Int_Tables_number   1
_cell_volume   203.845
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Bi  Bi2  1  0.283  0.283  0.787  1.0
  Bi  Bi3  1  0.717  0.717  0.213  1.0
  S  S4  1  0.616  0.616  0.956  1.0
  S  S5  1  0.384  0.384  0.044  1.0
  S  S6  1  0.061  0.061  0.249  1.0
  S  S7  1  0.939  0.939  0.751  1.0
  Br  Br8  1  0.376  0.376  0.451  1.0
  Br  Br9  1  0.624  0.624  0.549  1.0
[/CIF]
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