The material described by CsMnO2Cl3 crystallizes in the orthorhombic Pcca space group. Cs(1) is bonded to four equivalent O(1), two equivalent Cl(1), and six equivalent Cl(2) atoms to form a mixture of distorted edge, face, and corner-sharing CsCl8O4 cuboctahedra. Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. 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 Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent Mn(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_CsMnCl3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.354
_cell_length_b   9.241
_cell_length_c   11.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   808.506
_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  0.000  0.750  0.636  1.0
  Cs  Cs1  1  0.000  0.250  0.864  1.0
  Cs  Cs2  1  0.000  0.250  0.364  1.0
  Cs  Cs3  1  0.000  0.750  0.136  1.0
  Mn  Mn4  1  0.551  0.500  0.750  1.0
  Mn  Mn5  1  0.449  0.000  0.750  1.0
  Mn  Mn6  1  0.449  0.500  0.250  1.0
  Mn  Mn7  1  0.551  0.000  0.250  1.0
  Cl  Cl8  1  0.500  0.750  0.651  1.0
  Cl  Cl9  1  0.500  0.250  0.849  1.0
  Cl  Cl10  1  0.500  0.250  0.349  1.0
  Cl  Cl11  1  0.500  0.750  0.151  1.0
  Cl  Cl12  1  0.747  0.589  0.883  1.0
  Cl  Cl13  1  0.253  0.911  0.883  1.0
  Cl  Cl14  1  0.253  0.089  0.617  1.0
  Cl  Cl15  1  0.747  0.411  0.617  1.0
  Cl  Cl16  1  0.253  0.411  0.117  1.0
  Cl  Cl17  1  0.747  0.089  0.117  1.0
  Cl  Cl18  1  0.747  0.911  0.383  1.0
  Cl  Cl19  1  0.253  0.589  0.383  1.0
  O  O20  1  0.287  0.530  0.800  1.0
  O  O21  1  0.713  0.970  0.800  1.0
  O  O22  1  0.713  0.030  0.700  1.0
  O  O23  1  0.287  0.470  0.700  1.0
  O  O24  1  0.713  0.470  0.200  1.0
  O  O25  1  0.287  0.030  0.200  1.0
  O  O26  1  0.287  0.970  0.300  1.0
  O  O27  1  0.713  0.530  0.300  1.0
[/CIF]
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The material described by CsMnO2Cl3 crystallizes in the orthorhombic Pcca space group. Cs(1) is bonded to four equivalent O(1), two equivalent Cl(1), and six equivalent Cl(2) atoms to form a mixture of distorted edge, face, and corner-sharing CsCl8O4 cuboctahedra. Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. 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 Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent Mn(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_CsMnCl3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.354
_cell_length_b   9.241
_cell_length_c   11.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   808.506
_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  0.000  0.750  0.636  1.0
  Cs  Cs1  1  0.000  0.250  0.864  1.0
  Cs  Cs2  1  0.000  0.250  0.364  1.0
  Cs  Cs3  1  0.000  0.750  0.136  1.0
  Mn  Mn4  1  0.551  0.500  0.750  1.0
  Mn  Mn5  1  0.449  0.000  0.750  1.0
  Mn  Mn6  1  0.449  0.500  0.250  1.0
  Mn  Mn7  1  0.551  0.000  0.250  1.0
  Cl  Cl8  1  0.500  0.750  0.651  1.0
  Cl  Cl9  1  0.500  0.250  0.849  1.0
  Cl  Cl10  1  0.500  0.250  0.349  1.0
  Cl  Cl11  1  0.500  0.750  0.151  1.0
  Cl  Cl12  1  0.747  0.589  0.883  1.0
  Cl  Cl13  1  0.253  0.911  0.883  1.0
  Cl  Cl14  1  0.253  0.089  0.617  1.0
  Cl  Cl15  1  0.747  0.411  0.617  1.0
  Cl  Cl16  1  0.253  0.411  0.117  1.0
  Cl  Cl17  1  0.747  0.089  0.117  1.0
  Cl  Cl18  1  0.747  0.911  0.383  1.0
  Cl  Cl19  1  0.253  0.589  0.383  1.0
  O  O20  1  0.287  0.530  0.800  1.0
  O  O21  1  0.713  0.970  0.800  1.0
  O  O22  1  0.713  0.030  0.700  1.0
  O  O23  1  0.287  0.470  0.700  1.0
  O  O24  1  0.713  0.470  0.200  1.0
  O  O25  1  0.287  0.030  0.200  1.0
  O  O26  1  0.287  0.970  0.300  1.0
  O  O27  1  0.713  0.530  0.300  1.0
[/CIF]
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