The structure described by MnSbSe2Br crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Br(1) atoms to form MnSe4Br2 octahedra that share corners with two equivalent Mn(1)Se4Br2 octahedra, corners with four equivalent Sb(1)Se5 square pyramids, edges with two equivalent Mn(1)Se4Br2 octahedra, and edges with three equivalent Sb(1)Se5 square pyramids. The corner-sharing octahedral tilt angles are 42°. Sb(1) is bonded to two equivalent Se(2) and three equivalent Se(1) atoms to form SbSe5 square pyramids that share corners with four equivalent Mn(1)Se4Br2 octahedra, edges with three equivalent Mn(1)Se4Br2 octahedra, and edges with four equivalent Sb(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 12-66°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Mn(1) and three equivalent Sb(1) atoms to form edge-sharing SeMn2Sb3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mn(1) and two equivalent Sb(1) atoms. Br(1) is bonded in a water-like geometry to two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MnSbSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.984
_cell_length_b   10.103
_cell_length_c   13.015
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   523.824
_cell_formula_units_Z   4
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  0.750  0.993  0.263  1.0
  Mn  Mn1  1  0.750  0.493  0.237  1.0
  Mn  Mn2  1  0.250  0.507  0.763  1.0
  Mn  Mn3  1  0.250  0.007  0.737  1.0
  Sb  Sb4  1  0.250  0.315  0.462  1.0
  Sb  Sb5  1  0.750  0.185  0.962  1.0
  Sb  Sb6  1  0.250  0.815  0.038  1.0
  Sb  Sb7  1  0.750  0.685  0.538  1.0
  Se  Se8  1  0.250  0.054  0.119  1.0
  Se  Se9  1  0.750  0.752  0.177  1.0
  Se  Se10  1  0.750  0.252  0.323  1.0
  Se  Se11  1  0.250  0.748  0.677  1.0
  Se  Se12  1  0.750  0.446  0.619  1.0
  Se  Se13  1  0.250  0.248  0.823  1.0
  Se  Se14  1  0.250  0.554  0.381  1.0
  Se  Se15  1  0.750  0.946  0.881  1.0
  Br  Br16  1  0.250  0.931  0.387  1.0
  Br  Br17  1  0.750  0.569  0.887  1.0
  Br  Br18  1  0.250  0.431  0.113  1.0
  Br  Br19  1  0.750  0.069  0.613  1.0
[/CIF]
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The structure described by MnSbSe2Br crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Br(1) atoms to form MnSe4Br2 octahedra that share corners with two equivalent Mn(1)Se4Br2 octahedra, corners with four equivalent Sb(1)Se5 square pyramids, edges with two equivalent Mn(1)Se4Br2 octahedra, and edges with three equivalent Sb(1)Se5 square pyramids. The corner-sharing octahedral tilt angles are 42°. Sb(1) is bonded to two equivalent Se(2) and three equivalent Se(1) atoms to form SbSe5 square pyramids that share corners with four equivalent Mn(1)Se4Br2 octahedra, edges with three equivalent Mn(1)Se4Br2 octahedra, and edges with four equivalent Sb(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 12-66°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Mn(1) and three equivalent Sb(1) atoms to form edge-sharing SeMn2Sb3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mn(1) and two equivalent Sb(1) atoms. Br(1) is bonded in a water-like geometry to two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MnSbSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.984
_cell_length_b   10.103
_cell_length_c   13.015
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   523.824
_cell_formula_units_Z   4
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  0.750  0.993  0.263  1.0
  Mn  Mn1  1  0.750  0.493  0.237  1.0
  Mn  Mn2  1  0.250  0.507  0.763  1.0
  Mn  Mn3  1  0.250  0.007  0.737  1.0
  Sb  Sb4  1  0.250  0.315  0.462  1.0
  Sb  Sb5  1  0.750  0.185  0.962  1.0
  Sb  Sb6  1  0.250  0.815  0.038  1.0
  Sb  Sb7  1  0.750  0.685  0.538  1.0
  Se  Se8  1  0.250  0.054  0.119  1.0
  Se  Se9  1  0.750  0.752  0.177  1.0
  Se  Se10  1  0.750  0.252  0.323  1.0
  Se  Se11  1  0.250  0.748  0.677  1.0
  Se  Se12  1  0.750  0.446  0.619  1.0
  Se  Se13  1  0.250  0.248  0.823  1.0
  Se  Se14  1  0.250  0.554  0.381  1.0
  Se  Se15  1  0.750  0.946  0.881  1.0
  Br  Br16  1  0.250  0.931  0.387  1.0
  Br  Br17  1  0.750  0.569  0.887  1.0
  Br  Br18  1  0.250  0.431  0.113  1.0
  Br  Br19  1  0.750  0.069  0.613  1.0
[/CIF]
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