The structure described by Ca(BO5)2 crystallizes in the monoclinic P2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. B(1) is bonded in a distorted tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ca(1) and one B(1) atom. In the second O site, O(2) is bonded in a 2-coordinate 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), one B(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ca(1), one B(1), and one O(5) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one O(3) and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(BO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.726
_cell_length_b   8.973
_cell_length_c   6.106
_cell_angle_alpha   98.144
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.550
_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  0.136  0.750  0.000  1.0
  Ca  Ca1  1  0.864  0.250  0.000  1.0
  B  B2  1  0.659  0.565  0.263  1.0
  B  B3  1  0.659  0.935  0.737  1.0
  B  B4  1  0.341  0.435  0.737  1.0
  B  B5  1  0.341  0.065  0.263  1.0
  O  O6  1  0.746  0.548  0.034  1.0
  O  O7  1  0.746  0.952  0.966  1.0
  O  O8  1  0.254  0.452  0.966  1.0
  O  O9  1  0.254  0.048  0.034  1.0
  O  O10  1  0.835  0.674  0.217  1.0
  O  O11  1  0.835  0.826  0.783  1.0
  O  O12  1  0.165  0.326  0.783  1.0
  O  O13  1  0.165  0.174  0.217  1.0
  O  O14  1  0.730  0.434  0.356  1.0
  O  O15  1  0.730  0.066  0.644  1.0
  O  O16  1  0.270  0.566  0.644  1.0
  O  O17  1  0.270  0.934  0.356  1.0
  O  O18  1  0.430  0.631  0.311  1.0
  O  O19  1  0.430  0.869  0.689  1.0
  O  O20  1  0.570  0.369  0.689  1.0
  O  O21  1  0.570  0.131  0.311  1.0
  O  O22  1  0.728  0.030  0.400  1.0
  O  O23  1  0.728  0.470  0.600  1.0
  O  O24  1  0.272  0.970  0.600  1.0
  O  O25  1  0.272  0.530  0.400  1.0
[/CIF]
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The structure described by Ca(BO5)2 crystallizes in the monoclinic P2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. B(1) is bonded in a distorted tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ca(1) and one B(1) atom. In the second O site, O(2) is bonded in a 2-coordinate 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), one B(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ca(1), one B(1), and one O(5) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one O(3) and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(BO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.726
_cell_length_b   8.973
_cell_length_c   6.106
_cell_angle_alpha   98.144
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.550
_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  0.136  0.750  0.000  1.0
  Ca  Ca1  1  0.864  0.250  0.000  1.0
  B  B2  1  0.659  0.565  0.263  1.0
  B  B3  1  0.659  0.935  0.737  1.0
  B  B4  1  0.341  0.435  0.737  1.0
  B  B5  1  0.341  0.065  0.263  1.0
  O  O6  1  0.746  0.548  0.034  1.0
  O  O7  1  0.746  0.952  0.966  1.0
  O  O8  1  0.254  0.452  0.966  1.0
  O  O9  1  0.254  0.048  0.034  1.0
  O  O10  1  0.835  0.674  0.217  1.0
  O  O11  1  0.835  0.826  0.783  1.0
  O  O12  1  0.165  0.326  0.783  1.0
  O  O13  1  0.165  0.174  0.217  1.0
  O  O14  1  0.730  0.434  0.356  1.0
  O  O15  1  0.730  0.066  0.644  1.0
  O  O16  1  0.270  0.566  0.644  1.0
  O  O17  1  0.270  0.934  0.356  1.0
  O  O18  1  0.430  0.631  0.311  1.0
  O  O19  1  0.430  0.869  0.689  1.0
  O  O20  1  0.570  0.369  0.689  1.0
  O  O21  1  0.570  0.131  0.311  1.0
  O  O22  1  0.728  0.030  0.400  1.0
  O  O23  1  0.728  0.470  0.600  1.0
  O  O24  1  0.272  0.970  0.600  1.0
  O  O25  1  0.272  0.530  0.400  1.0
[/CIF]
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