The crystal structure described by Ca2BO3Cl crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), two equivalent O(2), and three equivalent Cl(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one B(1) atom. Cl(1) is bonded to two equivalent Ca(1) and three equivalent Ca(2) atoms to form distorted edge-sharing ClCa5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ca2BClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.754
_cell_length_b   3.984
_cell_length_c   12.517
_cell_angle_alpha   79.682
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   429.424
_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
  Ca  Ca0  1  0.621  0.671  0.883  1.0
  Ca  Ca1  1  0.379  0.329  0.117  1.0
  Ca  Ca2  1  0.118  0.707  0.860  1.0
  Ca  Ca3  1  0.879  0.671  0.383  1.0
  Ca  Ca4  1  0.618  0.293  0.640  1.0
  Ca  Ca5  1  0.382  0.707  0.360  1.0
  Ca  Ca6  1  0.882  0.293  0.140  1.0
  Ca  Ca7  1  0.121  0.329  0.617  1.0
  B  B8  1  0.634  0.710  0.156  1.0
  B  B9  1  0.866  0.710  0.656  1.0
  B  B10  1  0.366  0.290  0.844  1.0
  B  B11  1  0.134  0.290  0.344  1.0
  Cl  Cl12  1  0.875  0.200  0.913  1.0
  Cl  Cl13  1  0.125  0.800  0.087  1.0
  Cl  Cl14  1  0.375  0.800  0.587  1.0
  Cl  Cl15  1  0.625  0.200  0.413  1.0
  O  O16  1  0.490  0.801  0.188  1.0
  O  O17  1  0.990  0.199  0.312  1.0
  O  O18  1  0.770  0.776  0.205  1.0
  O  O19  1  0.641  0.519  0.072  1.0
  O  O20  1  0.010  0.801  0.688  1.0
  O  O21  1  0.730  0.776  0.705  1.0
  O  O22  1  0.510  0.199  0.812  1.0
  O  O23  1  0.270  0.224  0.295  1.0
  O  O24  1  0.359  0.481  0.928  1.0
  O  O25  1  0.141  0.481  0.428  1.0
  O  O26  1  0.859  0.519  0.572  1.0
  O  O27  1  0.230  0.224  0.795  1.0
[/CIF]
.
The crystal structure described by Ca2BO3Cl crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), two equivalent O(2), and three equivalent Cl(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one B(1) atom. Cl(1) is bonded to two equivalent Ca(1) and three equivalent Ca(2) atoms to form distorted edge-sharing ClCa5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ca2BClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.754
_cell_length_b   3.984
_cell_length_c   12.517
_cell_angle_alpha   79.682
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   429.424
_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
  Ca  Ca0  1  0.621  0.671  0.883  1.0
  Ca  Ca1  1  0.379  0.329  0.117  1.0
  Ca  Ca2  1  0.118  0.707  0.860  1.0
  Ca  Ca3  1  0.879  0.671  0.383  1.0
  Ca  Ca4  1  0.618  0.293  0.640  1.0
  Ca  Ca5  1  0.382  0.707  0.360  1.0
  Ca  Ca6  1  0.882  0.293  0.140  1.0
  Ca  Ca7  1  0.121  0.329  0.617  1.0
  B  B8  1  0.634  0.710  0.156  1.0
  B  B9  1  0.866  0.710  0.656  1.0
  B  B10  1  0.366  0.290  0.844  1.0
  B  B11  1  0.134  0.290  0.344  1.0
  Cl  Cl12  1  0.875  0.200  0.913  1.0
  Cl  Cl13  1  0.125  0.800  0.087  1.0
  Cl  Cl14  1  0.375  0.800  0.587  1.0
  Cl  Cl15  1  0.625  0.200  0.413  1.0
  O  O16  1  0.490  0.801  0.188  1.0
  O  O17  1  0.990  0.199  0.312  1.0
  O  O18  1  0.770  0.776  0.205  1.0
  O  O19  1  0.641  0.519  0.072  1.0
  O  O20  1  0.010  0.801  0.688  1.0
  O  O21  1  0.730  0.776  0.705  1.0
  O  O22  1  0.510  0.199  0.812  1.0
  O  O23  1  0.270  0.224  0.295  1.0
  O  O24  1  0.359  0.481  0.928  1.0
  O  O25  1  0.141  0.481  0.428  1.0
  O  O26  1  0.859  0.519  0.572  1.0
  O  O27  1  0.230  0.224  0.795  1.0
[/CIF]
.