The material described by Cs3OCl crystallizes in the orthorhombic Pnma space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted single-bond geometry to one O(1) and four equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded in a 3-coordinate geometry to three equivalent O(1) and two equivalent Cl(1) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to two equivalent O(1) and three equivalent Cl(1) atoms. O(1) is bonded to one Cs(1), two equivalent Cs(3), and three equivalent Cs(2) atoms to form edge-sharing OCs6 octahedra. Cl(1) is bonded in a 9-coordinate geometry to two equivalent Cs(2), three equivalent Cs(3), and four equivalent Cs(1) atoms. is represented by the CIF card [CIF]
data_Cs3ClO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.442
_cell_length_b   9.554
_cell_length_c   16.430
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   697.208
_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  0.750  0.712  0.291  1.0
  Cs  Cs1  1  0.250  0.027  0.401  1.0
  Cs  Cs2  1  0.250  0.527  0.099  1.0
  Cs  Cs3  1  0.250  0.788  0.791  1.0
  Cs  Cs4  1  0.750  0.829  0.001  1.0
  Cs  Cs5  1  0.250  0.288  0.709  1.0
  Cs  Cs6  1  0.250  0.171  0.999  1.0
  Cs  Cs7  1  0.750  0.473  0.901  1.0
  Cs  Cs8  1  0.250  0.671  0.501  1.0
  Cs  Cs9  1  0.750  0.329  0.499  1.0
  Cs  Cs10  1  0.750  0.212  0.209  1.0
  Cs  Cs11  1  0.750  0.973  0.599  1.0
  Cl  Cl12  1  0.750  0.577  0.672  1.0
  Cl  Cl13  1  0.250  0.423  0.328  1.0
  Cl  Cl14  1  0.250  0.923  0.172  1.0
  Cl  Cl15  1  0.750  0.077  0.828  1.0
  O  O16  1  0.250  0.166  0.561  1.0
  O  O17  1  0.750  0.834  0.439  1.0
  O  O18  1  0.750  0.334  0.061  1.0
  O  O19  1  0.250  0.666  0.939  1.0
[/CIF]
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The material described by Cs3OCl crystallizes in the orthorhombic Pnma space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted single-bond geometry to one O(1) and four equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded in a 3-coordinate geometry to three equivalent O(1) and two equivalent Cl(1) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to two equivalent O(1) and three equivalent Cl(1) atoms. O(1) is bonded to one Cs(1), two equivalent Cs(3), and three equivalent Cs(2) atoms to form edge-sharing OCs6 octahedra. Cl(1) is bonded in a 9-coordinate geometry to two equivalent Cs(2), three equivalent Cs(3), and four equivalent Cs(1) atoms. is represented by the CIF card [CIF]
data_Cs3ClO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.442
_cell_length_b   9.554
_cell_length_c   16.430
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   697.208
_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  0.750  0.712  0.291  1.0
  Cs  Cs1  1  0.250  0.027  0.401  1.0
  Cs  Cs2  1  0.250  0.527  0.099  1.0
  Cs  Cs3  1  0.250  0.788  0.791  1.0
  Cs  Cs4  1  0.750  0.829  0.001  1.0
  Cs  Cs5  1  0.250  0.288  0.709  1.0
  Cs  Cs6  1  0.250  0.171  0.999  1.0
  Cs  Cs7  1  0.750  0.473  0.901  1.0
  Cs  Cs8  1  0.250  0.671  0.501  1.0
  Cs  Cs9  1  0.750  0.329  0.499  1.0
  Cs  Cs10  1  0.750  0.212  0.209  1.0
  Cs  Cs11  1  0.750  0.973  0.599  1.0
  Cl  Cl12  1  0.750  0.577  0.672  1.0
  Cl  Cl13  1  0.250  0.423  0.328  1.0
  Cl  Cl14  1  0.250  0.923  0.172  1.0
  Cl  Cl15  1  0.750  0.077  0.828  1.0
  O  O16  1  0.250  0.166  0.561  1.0
  O  O17  1  0.750  0.834  0.439  1.0
  O  O18  1  0.750  0.334  0.061  1.0
  O  O19  1  0.250  0.666  0.939  1.0
[/CIF]
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