The compound described by MnSbS2Br crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with two equivalent Mn(2)S2Br4 octahedra, corners with four equivalent Sb(1)S5 square pyramids, edges with two equivalent Mn(1)S6 octahedra, and edges with six equivalent Sb(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 43°. In the second Mn site, Mn(2) is bonded to two equivalent S(2) and four equivalent Br(1) atoms to form MnS2Br4 octahedra that share corners with two equivalent Mn(1)S6 octahedra, corners with four equivalent Sb(1)S5 square pyramids, and edges with two equivalent Mn(2)S2Br4 octahedra. The corner-sharing octahedral tilt angles are 43°. Sb(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form distorted SbS5 square pyramids that share corners with two equivalent Mn(2)S2Br4 octahedra, corners with two equivalent Mn(1)S6 octahedra, edges with three equivalent Mn(1)S6 octahedra, and edges with four equivalent Sb(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 16-67°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mn(1) and three equivalent Sb(1) atoms to form a mixture of distorted edge and corner-sharing SMn2Sb3 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), and two equivalent Sb(1) atoms. Br(1) is bonded in an L-shaped geometry to two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnSbS2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.863
_cell_length_b   6.650
_cell_length_c   9.599
_cell_angle_alpha   91.396
_cell_angle_beta   90.000
_cell_angle_gamma   106.885
_symmetry_Int_Tables_number   1
_cell_volume   235.843
_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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Sb  Sb2  1  0.710  0.421  0.809  1.0
  Sb  Sb3  1  0.290  0.579  0.191  1.0
  S  S4  1  0.638  0.276  0.050  1.0
  S  S5  1  0.075  0.149  0.758  1.0
  S  S6  1  0.362  0.724  0.950  1.0
  S  S7  1  0.925  0.851  0.242  1.0
  Br  Br8  1  0.367  0.735  0.569  1.0
  Br  Br9  1  0.633  0.265  0.431  1.0
[/CIF]
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The compound described by MnSbS2Br crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with two equivalent Mn(2)S2Br4 octahedra, corners with four equivalent Sb(1)S5 square pyramids, edges with two equivalent Mn(1)S6 octahedra, and edges with six equivalent Sb(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 43°. In the second Mn site, Mn(2) is bonded to two equivalent S(2) and four equivalent Br(1) atoms to form MnS2Br4 octahedra that share corners with two equivalent Mn(1)S6 octahedra, corners with four equivalent Sb(1)S5 square pyramids, and edges with two equivalent Mn(2)S2Br4 octahedra. The corner-sharing octahedral tilt angles are 43°. Sb(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form distorted SbS5 square pyramids that share corners with two equivalent Mn(2)S2Br4 octahedra, corners with two equivalent Mn(1)S6 octahedra, edges with three equivalent Mn(1)S6 octahedra, and edges with four equivalent Sb(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 16-67°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mn(1) and three equivalent Sb(1) atoms to form a mixture of distorted edge and corner-sharing SMn2Sb3 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), and two equivalent Sb(1) atoms. Br(1) is bonded in an L-shaped geometry to two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnSbS2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.863
_cell_length_b   6.650
_cell_length_c   9.599
_cell_angle_alpha   91.396
_cell_angle_beta   90.000
_cell_angle_gamma   106.885
_symmetry_Int_Tables_number   1
_cell_volume   235.843
_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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Sb  Sb2  1  0.710  0.421  0.809  1.0
  Sb  Sb3  1  0.290  0.579  0.191  1.0
  S  S4  1  0.638  0.276  0.050  1.0
  S  S5  1  0.075  0.149  0.758  1.0
  S  S6  1  0.362  0.724  0.950  1.0
  S  S7  1  0.925  0.851  0.242  1.0
  Br  Br8  1  0.367  0.735  0.569  1.0
  Br  Br9  1  0.633  0.265  0.431  1.0
[/CIF]
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