The material structure described by CaBO3 crystallizes in the monoclinic P2_1/m space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1) and six equivalent O(2) atoms. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one B(1) atom. is represented by the CIF card [CIF]
data_CaBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.479
_cell_length_b   3.673
_cell_length_c   6.635
_cell_angle_alpha   86.500
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.295
_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  0.260  0.825  1.0
  Ca  Ca1  1  0.750  0.740  0.175  1.0
  B  B2  1  0.250  0.267  0.277  1.0
  B  B3  1  0.750  0.733  0.723  1.0
  O  O4  1  0.250  0.353  0.473  1.0
  O  O5  1  0.750  0.647  0.527  1.0
  O  O6  1  0.468  0.235  0.178  1.0
  O  O7  1  0.968  0.765  0.822  1.0
  O  O8  1  0.532  0.765  0.822  1.0
  O  O9  1  0.032  0.235  0.178  1.0
[/CIF]
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The material structure described by CaBO3 crystallizes in the monoclinic P2_1/m space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1) and six equivalent O(2) atoms. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one B(1) atom. is represented by the CIF card [CIF]
data_CaBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.479
_cell_length_b   3.673
_cell_length_c   6.635
_cell_angle_alpha   86.500
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.295
_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  0.260  0.825  1.0
  Ca  Ca1  1  0.750  0.740  0.175  1.0
  B  B2  1  0.250  0.267  0.277  1.0
  B  B3  1  0.750  0.733  0.723  1.0
  O  O4  1  0.250  0.353  0.473  1.0
  O  O5  1  0.750  0.647  0.527  1.0
  O  O6  1  0.468  0.235  0.178  1.0
  O  O7  1  0.968  0.765  0.822  1.0
  O  O8  1  0.532  0.765  0.822  1.0
  O  O9  1  0.032  0.235  0.178  1.0
[/CIF]
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