The structure described by MnBiSe2I 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 Se(1) and four equivalent Se(2) atoms to form MnSe6 octahedra that share corners with two equivalent Mn(2)Se2I4 octahedra, corners with four equivalent Bi(1)Se5 square pyramids, edges with two equivalent Mn(1)Se6 octahedra, and edges with six equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Mn site, Mn(2) is bonded to two equivalent Se(1) and four equivalent I(1) atoms to form MnSe2I4 octahedra that share corners with two equivalent Mn(1)Se6 octahedra, corners with four equivalent Bi(1)Se5 square pyramids, and edges with two equivalent Mn(2)Se2I4 octahedra. The corner-sharing octahedral tilt angles are 41°. Bi(1) is bonded to two equivalent Se(1) and three equivalent Se(2) atoms to form BiSe5 square pyramids that share corners with two equivalent Mn(2)Se2I4 octahedra, corners with two equivalent Mn(1)Se6 octahedra, edges with three equivalent Mn(1)Se6 octahedra, and edges with four equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 13-67°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), and two equivalent Bi(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Mn(1) and three equivalent Bi(1) atoms to form a mixture of edge and corner-sharing SeMn2Bi3 square pyramids. I(1) is bonded in an L-shaped geometry to two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_MnBiSe2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.077
_cell_length_b   7.077
_cell_length_c   10.158
_cell_angle_alpha   88.218
_cell_angle_beta   88.218
_cell_angle_gamma   33.961
_symmetry_Int_Tables_number   1
_cell_volume   284.055
_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  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Bi  Bi2  1  0.211  0.211  0.189  1.0
  Bi  Bi3  1  0.789  0.789  0.811  1.0
  Se  Se4  1  0.430  0.430  0.757  1.0
  Se  Se5  1  0.135  0.135  0.942  1.0
  Se  Se6  1  0.570  0.570  0.243  1.0
  Se  Se7  1  0.865  0.865  0.058  1.0
  I  I8  1  0.135  0.135  0.571  1.0
  I  I9  1  0.865  0.865  0.429  1.0
[/CIF]
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The structure described by MnBiSe2I 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 Se(1) and four equivalent Se(2) atoms to form MnSe6 octahedra that share corners with two equivalent Mn(2)Se2I4 octahedra, corners with four equivalent Bi(1)Se5 square pyramids, edges with two equivalent Mn(1)Se6 octahedra, and edges with six equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Mn site, Mn(2) is bonded to two equivalent Se(1) and four equivalent I(1) atoms to form MnSe2I4 octahedra that share corners with two equivalent Mn(1)Se6 octahedra, corners with four equivalent Bi(1)Se5 square pyramids, and edges with two equivalent Mn(2)Se2I4 octahedra. The corner-sharing octahedral tilt angles are 41°. Bi(1) is bonded to two equivalent Se(1) and three equivalent Se(2) atoms to form BiSe5 square pyramids that share corners with two equivalent Mn(2)Se2I4 octahedra, corners with two equivalent Mn(1)Se6 octahedra, edges with three equivalent Mn(1)Se6 octahedra, and edges with four equivalent Bi(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 13-67°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), and two equivalent Bi(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Mn(1) and three equivalent Bi(1) atoms to form a mixture of edge and corner-sharing SeMn2Bi3 square pyramids. I(1) is bonded in an L-shaped geometry to two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_MnBiSe2I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.077
_cell_length_b   7.077
_cell_length_c   10.158
_cell_angle_alpha   88.218
_cell_angle_beta   88.218
_cell_angle_gamma   33.961
_symmetry_Int_Tables_number   1
_cell_volume   284.055
_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  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Bi  Bi2  1  0.211  0.211  0.189  1.0
  Bi  Bi3  1  0.789  0.789  0.811  1.0
  Se  Se4  1  0.430  0.430  0.757  1.0
  Se  Se5  1  0.135  0.135  0.942  1.0
  Se  Se6  1  0.570  0.570  0.243  1.0
  Se  Se7  1  0.865  0.865  0.058  1.0
  I  I8  1  0.135  0.135  0.571  1.0
  I  I9  1  0.865  0.865  0.429  1.0
[/CIF]
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