The compound described by Ca(BO3)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. B(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing BO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent B(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.037
_cell_length_b   7.037
_cell_length_c   4.509
_cell_angle_alpha   87.185
_cell_angle_beta   87.185
_cell_angle_gamma   93.430
_symmetry_Int_Tables_number   1
_cell_volume   222.316
_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  0.224  0.776  0.750  1.0
  Ca  Ca1  1  0.776  0.224  0.250  1.0
  B  B2  1  0.870  0.736  0.323  1.0
  B  B3  1  0.264  0.130  0.177  1.0
  B  B4  1  0.130  0.264  0.677  1.0
  B  B5  1  0.736  0.870  0.823  1.0
  O  O6  1  0.886  0.800  0.626  1.0
  O  O7  1  0.200  0.114  0.874  1.0
  O  O8  1  0.114  0.200  0.374  1.0
  O  O9  1  0.800  0.886  0.126  1.0
  O  O10  1  0.766  0.554  0.322  1.0
  O  O11  1  0.446  0.234  0.178  1.0
  O  O12  1  0.234  0.446  0.678  1.0
  O  O13  1  0.554  0.766  0.822  1.0
  O  O14  1  0.055  0.680  0.208  1.0
  O  O15  1  0.320  0.945  0.292  1.0
  O  O16  1  0.945  0.320  0.792  1.0
  O  O17  1  0.680  0.055  0.708  1.0
[/CIF]
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The compound described by Ca(BO3)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. B(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing BO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent B(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.037
_cell_length_b   7.037
_cell_length_c   4.509
_cell_angle_alpha   87.185
_cell_angle_beta   87.185
_cell_angle_gamma   93.430
_symmetry_Int_Tables_number   1
_cell_volume   222.316
_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  0.224  0.776  0.750  1.0
  Ca  Ca1  1  0.776  0.224  0.250  1.0
  B  B2  1  0.870  0.736  0.323  1.0
  B  B3  1  0.264  0.130  0.177  1.0
  B  B4  1  0.130  0.264  0.677  1.0
  B  B5  1  0.736  0.870  0.823  1.0
  O  O6  1  0.886  0.800  0.626  1.0
  O  O7  1  0.200  0.114  0.874  1.0
  O  O8  1  0.114  0.200  0.374  1.0
  O  O9  1  0.800  0.886  0.126  1.0
  O  O10  1  0.766  0.554  0.322  1.0
  O  O11  1  0.446  0.234  0.178  1.0
  O  O12  1  0.234  0.446  0.678  1.0
  O  O13  1  0.554  0.766  0.822  1.0
  O  O14  1  0.055  0.680  0.208  1.0
  O  O15  1  0.320  0.945  0.292  1.0
  O  O16  1  0.945  0.320  0.792  1.0
  O  O17  1  0.680  0.055  0.708  1.0
[/CIF]
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