The structure described by CsMnO2Br3 crystallizes in the orthorhombic Pcca space group. Cs(1) is bonded to four equivalent O(1), two equivalent Br(2), and six equivalent Br(1) atoms to form CsBr8O4 cuboctahedra that share corners with two equivalent Cs(1)Br8O4 cuboctahedra, corners with two equivalent Mn(1)Br4O2 octahedra, edges with four equivalent Cs(1)Br8O4 cuboctahedra, faces with two equivalent Cs(1)Br8O4 cuboctahedra, and faces with four equivalent Mn(1)Br4O2 octahedra. The corner-sharing octahedral tilt angles are 18°. Mn(1) is bonded to two equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms to form distorted MnBr4O2 octahedra that share corners with two equivalent Cs(1)Br8O4 cuboctahedra, corners with two equivalent Mn(1)Br4O2 octahedra, and faces with four equivalent Cs(1)Br8O4 cuboctahedra. The corner-sharing octahedral tilt angles are 69°. O(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Mn(1), and one O(1) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Mn(1) atom. In the second Br site, Br(2) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CsMnBr3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.382
_cell_length_b   8.969
_cell_length_c   13.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   884.537
_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
  Cs  Cs0  1  0.500  0.750  0.373  1.0
  Cs  Cs1  1  0.500  0.250  0.627  1.0
  Cs  Cs2  1  0.500  0.250  0.127  1.0
  Cs  Cs3  1  0.500  0.750  0.873  1.0
  Mn  Mn4  1  0.033  0.500  0.250  1.0
  Mn  Mn5  1  0.967  0.500  0.750  1.0
  Mn  Mn6  1  0.967  0.000  0.250  1.0
  Mn  Mn7  1  0.033  0.000  0.750  1.0
  Br  Br8  1  0.250  0.615  0.131  1.0
  Br  Br9  1  0.750  0.385  0.869  1.0
  Br  Br10  1  0.750  0.885  0.131  1.0
  Br  Br11  1  0.250  0.385  0.369  1.0
  Br  Br12  1  0.250  0.115  0.869  1.0
  Br  Br13  1  0.750  0.615  0.631  1.0
  Br  Br14  1  0.750  0.115  0.369  1.0
  Br  Br15  1  0.250  0.885  0.631  1.0
  Br  Br16  1  0.000  0.750  0.365  1.0
  Br  Br17  1  0.000  0.250  0.635  1.0
  Br  Br18  1  0.000  0.250  0.135  1.0
  Br  Br19  1  0.000  0.750  0.865  1.0
  O  O20  1  0.235  0.967  0.206  1.0
  O  O21  1  0.765  0.033  0.794  1.0
  O  O22  1  0.765  0.533  0.206  1.0
  O  O23  1  0.235  0.033  0.294  1.0
  O  O24  1  0.235  0.467  0.794  1.0
  O  O25  1  0.765  0.967  0.706  1.0
  O  O26  1  0.765  0.467  0.294  1.0
  O  O27  1  0.235  0.533  0.706  1.0
[/CIF]
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The structure described by CsMnO2Br3 crystallizes in the orthorhombic Pcca space group. Cs(1) is bonded to four equivalent O(1), two equivalent Br(2), and six equivalent Br(1) atoms to form CsBr8O4 cuboctahedra that share corners with two equivalent Cs(1)Br8O4 cuboctahedra, corners with two equivalent Mn(1)Br4O2 octahedra, edges with four equivalent Cs(1)Br8O4 cuboctahedra, faces with two equivalent Cs(1)Br8O4 cuboctahedra, and faces with four equivalent Mn(1)Br4O2 octahedra. The corner-sharing octahedral tilt angles are 18°. Mn(1) is bonded to two equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms to form distorted MnBr4O2 octahedra that share corners with two equivalent Cs(1)Br8O4 cuboctahedra, corners with two equivalent Mn(1)Br4O2 octahedra, and faces with four equivalent Cs(1)Br8O4 cuboctahedra. The corner-sharing octahedral tilt angles are 69°. O(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Mn(1), and one O(1) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Mn(1) atom. In the second Br site, Br(2) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CsMnBr3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.382
_cell_length_b   8.969
_cell_length_c   13.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   884.537
_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
  Cs  Cs0  1  0.500  0.750  0.373  1.0
  Cs  Cs1  1  0.500  0.250  0.627  1.0
  Cs  Cs2  1  0.500  0.250  0.127  1.0
  Cs  Cs3  1  0.500  0.750  0.873  1.0
  Mn  Mn4  1  0.033  0.500  0.250  1.0
  Mn  Mn5  1  0.967  0.500  0.750  1.0
  Mn  Mn6  1  0.967  0.000  0.250  1.0
  Mn  Mn7  1  0.033  0.000  0.750  1.0
  Br  Br8  1  0.250  0.615  0.131  1.0
  Br  Br9  1  0.750  0.385  0.869  1.0
  Br  Br10  1  0.750  0.885  0.131  1.0
  Br  Br11  1  0.250  0.385  0.369  1.0
  Br  Br12  1  0.250  0.115  0.869  1.0
  Br  Br13  1  0.750  0.615  0.631  1.0
  Br  Br14  1  0.750  0.115  0.369  1.0
  Br  Br15  1  0.250  0.885  0.631  1.0
  Br  Br16  1  0.000  0.750  0.365  1.0
  Br  Br17  1  0.000  0.250  0.635  1.0
  Br  Br18  1  0.000  0.250  0.135  1.0
  Br  Br19  1  0.000  0.750  0.865  1.0
  O  O20  1  0.235  0.967  0.206  1.0
  O  O21  1  0.765  0.033  0.794  1.0
  O  O22  1  0.765  0.533  0.206  1.0
  O  O23  1  0.235  0.033  0.294  1.0
  O  O24  1  0.235  0.467  0.794  1.0
  O  O25  1  0.765  0.967  0.706  1.0
  O  O26  1  0.765  0.467  0.294  1.0
  O  O27  1  0.235  0.533  0.706  1.0
[/CIF]
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