The material structure described by CaBO3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form distorted edge-sharing CaO6 octahedra. 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 to three equivalent Ca(1) and one B(1) atom to form a mixture of distorted edge and corner-sharing OCa3B tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one B(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one B(1) atom. is represented by the CIF file [CIF]
data_CaBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.440
_cell_length_b   3.681
_cell_length_c   8.195
_cell_angle_alpha   69.009
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.847
_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  0.496  0.928  0.287  1.0
  Ca  Ca1  1  0.996  0.072  0.213  1.0
  Ca  Ca2  1  0.504  0.072  0.713  1.0
  Ca  Ca3  1  0.004  0.928  0.787  1.0
  B  B4  1  0.739  0.288  0.932  1.0
  B  B5  1  0.239  0.712  0.568  1.0
  B  B6  1  0.261  0.712  0.068  1.0
  B  B7  1  0.761  0.288  0.432  1.0
  O  O8  1  0.618  0.313  0.426  1.0
  O  O9  1  0.118  0.687  0.074  1.0
  O  O10  1  0.382  0.687  0.574  1.0
  O  O11  1  0.882  0.313  0.926  1.0
  O  O12  1  0.645  0.501  0.803  1.0
  O  O13  1  0.145  0.499  0.697  1.0
  O  O14  1  0.355  0.499  0.197  1.0
  O  O15  1  0.855  0.501  0.303  1.0
  O  O16  1  0.662  0.025  0.064  1.0
  O  O17  1  0.162  0.975  0.436  1.0
  O  O18  1  0.338  0.975  0.936  1.0
  O  O19  1  0.838  0.025  0.564  1.0
[/CIF]
.
The material structure described by CaBO3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form distorted edge-sharing CaO6 octahedra. 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 to three equivalent Ca(1) and one B(1) atom to form a mixture of distorted edge and corner-sharing OCa3B tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one B(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one B(1) atom. is represented by the CIF file [CIF]
data_CaBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.440
_cell_length_b   3.681
_cell_length_c   8.195
_cell_angle_alpha   69.009
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.847
_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  0.496  0.928  0.287  1.0
  Ca  Ca1  1  0.996  0.072  0.213  1.0
  Ca  Ca2  1  0.504  0.072  0.713  1.0
  Ca  Ca3  1  0.004  0.928  0.787  1.0
  B  B4  1  0.739  0.288  0.932  1.0
  B  B5  1  0.239  0.712  0.568  1.0
  B  B6  1  0.261  0.712  0.068  1.0
  B  B7  1  0.761  0.288  0.432  1.0
  O  O8  1  0.618  0.313  0.426  1.0
  O  O9  1  0.118  0.687  0.074  1.0
  O  O10  1  0.382  0.687  0.574  1.0
  O  O11  1  0.882  0.313  0.926  1.0
  O  O12  1  0.645  0.501  0.803  1.0
  O  O13  1  0.145  0.499  0.697  1.0
  O  O14  1  0.355  0.499  0.197  1.0
  O  O15  1  0.855  0.501  0.303  1.0
  O  O16  1  0.662  0.025  0.064  1.0
  O  O17  1  0.162  0.975  0.436  1.0
  O  O18  1  0.338  0.975  0.936  1.0
  O  O19  1  0.838  0.025  0.564  1.0
[/CIF]
.