The crystal structure described by CaBiO2Cl crystallizes in the monoclinic P2_1/m space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(2), and three equivalent Cl(1) atoms. Bi(1) is bonded to one O(2) and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing BiO4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1) and three equivalent Bi(1) atoms to form OCaBi3 tetrahedra that share corners with two equivalent O(2)Ca3Bi tetrahedra, corners with two equivalent O(1)CaBi3 tetrahedra, edges with two equivalent O(2)Ca3Bi tetrahedra, and edges with two equivalent O(1)CaBi3 tetrahedra. In the second O site, O(2) is bonded to three equivalent Ca(1) and one Bi(1) atom to form OCa3Bi tetrahedra that share corners with two equivalent O(2)Ca3Bi tetrahedra, corners with two equivalent O(1)CaBi3 tetrahedra, edges with two equivalent O(2)Ca3Bi tetrahedra, and edges with two equivalent O(1)CaBi3 tetrahedra. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_CaBiClO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.171
_cell_length_b   6.513
_cell_length_c   7.825
_cell_angle_alpha   75.215
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.582
_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
  Ca  Ca0  1  0.250  0.671  0.079  1.0
  Ca  Ca1  1  0.750  0.329  0.921  1.0
  Bi  Bi2  1  0.250  0.676  0.593  1.0
  Bi  Bi3  1  0.750  0.324  0.407  1.0
  Cl  Cl4  1  0.250  0.056  0.185  1.0
  Cl  Cl5  1  0.750  0.944  0.815  1.0
  O  O6  1  0.750  0.529  0.598  1.0
  O  O7  1  0.250  0.471  0.402  1.0
  O  O8  1  0.750  0.511  0.143  1.0
  O  O9  1  0.250  0.489  0.857  1.0
[/CIF]
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The crystal structure described by CaBiO2Cl crystallizes in the monoclinic P2_1/m space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(2), and three equivalent Cl(1) atoms. Bi(1) is bonded to one O(2) and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing BiO4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1) and three equivalent Bi(1) atoms to form OCaBi3 tetrahedra that share corners with two equivalent O(2)Ca3Bi tetrahedra, corners with two equivalent O(1)CaBi3 tetrahedra, edges with two equivalent O(2)Ca3Bi tetrahedra, and edges with two equivalent O(1)CaBi3 tetrahedra. In the second O site, O(2) is bonded to three equivalent Ca(1) and one Bi(1) atom to form OCa3Bi tetrahedra that share corners with two equivalent O(2)Ca3Bi tetrahedra, corners with two equivalent O(1)CaBi3 tetrahedra, edges with two equivalent O(2)Ca3Bi tetrahedra, and edges with two equivalent O(1)CaBi3 tetrahedra. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_CaBiClO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.171
_cell_length_b   6.513
_cell_length_c   7.825
_cell_angle_alpha   75.215
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.582
_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
  Ca  Ca0  1  0.250  0.671  0.079  1.0
  Ca  Ca1  1  0.750  0.329  0.921  1.0
  Bi  Bi2  1  0.250  0.676  0.593  1.0
  Bi  Bi3  1  0.750  0.324  0.407  1.0
  Cl  Cl4  1  0.250  0.056  0.185  1.0
  Cl  Cl5  1  0.750  0.944  0.815  1.0
  O  O6  1  0.750  0.529  0.598  1.0
  O  O7  1  0.250  0.471  0.402  1.0
  O  O8  1  0.750  0.511  0.143  1.0
  O  O9  1  0.250  0.489  0.857  1.0
[/CIF]
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