The material described by CsCrO3Cl crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded to three equivalent O(1), six equivalent O(2), and three equivalent Cl(1) atoms to form distorted CsCl3O9 cuboctahedra that share corners with two equivalent Cr(1)ClO3 tetrahedra, edges with six equivalent Cs(1)Cl3O9 cuboctahedra, edges with five equivalent Cr(1)ClO3 tetrahedra, and faces with four equivalent Cs(1)Cl3O9 cuboctahedra. Cr(1) is bonded to one O(1), two equivalent O(2), and one Cl(1) atom to form CrClO3 tetrahedra that share corners with two equivalent Cs(1)Cl3O9 cuboctahedra and edges with five equivalent Cs(1)Cl3O9 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to three equivalent Cs(1) and one Cr(1) atom. Cl(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one Cr(1) atom. is represented by the CIF file [CIF]
data_CsCrClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.197
_cell_length_b   9.012
_cell_length_c   10.222
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   570.931
_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  0.882  0.793  1.0
  Cs  Cs1  1  0.250  0.382  0.707  1.0
  Cs  Cs2  1  0.750  0.618  0.293  1.0
  Cs  Cs3  1  0.250  0.118  0.207  1.0
  Cr  Cr4  1  0.250  0.763  0.517  1.0
  Cr  Cr5  1  0.750  0.237  0.483  1.0
  Cr  Cr6  1  0.250  0.737  0.017  1.0
  Cr  Cr7  1  0.750  0.263  0.983  1.0
  Cl  Cl8  1  0.250  0.517  0.109  1.0
  Cl  Cl9  1  0.250  0.983  0.609  1.0
  Cl  Cl10  1  0.750  0.017  0.391  1.0
  Cl  Cl11  1  0.750  0.483  0.891  1.0
  O  O12  1  0.750  0.215  0.641  1.0
  O  O13  1  0.750  0.285  0.141  1.0
  O  O14  1  0.466  0.826  0.062  1.0
  O  O15  1  0.250  0.715  0.859  1.0
  O  O16  1  0.966  0.326  0.438  1.0
  O  O17  1  0.250  0.785  0.359  1.0
  O  O18  1  0.534  0.174  0.938  1.0
  O  O19  1  0.034  0.674  0.562  1.0
  O  O20  1  0.466  0.674  0.562  1.0
  O  O21  1  0.966  0.174  0.938  1.0
  O  O22  1  0.534  0.326  0.438  1.0
  O  O23  1  0.034  0.826  0.062  1.0
[/CIF]
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The material described by CsCrO3Cl crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded to three equivalent O(1), six equivalent O(2), and three equivalent Cl(1) atoms to form distorted CsCl3O9 cuboctahedra that share corners with two equivalent Cr(1)ClO3 tetrahedra, edges with six equivalent Cs(1)Cl3O9 cuboctahedra, edges with five equivalent Cr(1)ClO3 tetrahedra, and faces with four equivalent Cs(1)Cl3O9 cuboctahedra. Cr(1) is bonded to one O(1), two equivalent O(2), and one Cl(1) atom to form CrClO3 tetrahedra that share corners with two equivalent Cs(1)Cl3O9 cuboctahedra and edges with five equivalent Cs(1)Cl3O9 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to three equivalent Cs(1) and one Cr(1) atom. Cl(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one Cr(1) atom. is represented by the CIF file [CIF]
data_CsCrClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.197
_cell_length_b   9.012
_cell_length_c   10.222
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   570.931
_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  0.882  0.793  1.0
  Cs  Cs1  1  0.250  0.382  0.707  1.0
  Cs  Cs2  1  0.750  0.618  0.293  1.0
  Cs  Cs3  1  0.250  0.118  0.207  1.0
  Cr  Cr4  1  0.250  0.763  0.517  1.0
  Cr  Cr5  1  0.750  0.237  0.483  1.0
  Cr  Cr6  1  0.250  0.737  0.017  1.0
  Cr  Cr7  1  0.750  0.263  0.983  1.0
  Cl  Cl8  1  0.250  0.517  0.109  1.0
  Cl  Cl9  1  0.250  0.983  0.609  1.0
  Cl  Cl10  1  0.750  0.017  0.391  1.0
  Cl  Cl11  1  0.750  0.483  0.891  1.0
  O  O12  1  0.750  0.215  0.641  1.0
  O  O13  1  0.750  0.285  0.141  1.0
  O  O14  1  0.466  0.826  0.062  1.0
  O  O15  1  0.250  0.715  0.859  1.0
  O  O16  1  0.966  0.326  0.438  1.0
  O  O17  1  0.250  0.785  0.359  1.0
  O  O18  1  0.534  0.174  0.938  1.0
  O  O19  1  0.034  0.674  0.562  1.0
  O  O20  1  0.466  0.674  0.562  1.0
  O  O21  1  0.966  0.174  0.938  1.0
  O  O22  1  0.534  0.326  0.438  1.0
  O  O23  1  0.034  0.826  0.062  1.0
[/CIF]
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