The material structure described by Ca(BO4)2 crystallizes in the orthorhombic Pban space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one B(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one B(1) and one O(2) atom. In the fourth 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(BO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.614
_cell_length_b   7.881
_cell_length_c   12.777
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   565.387
_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  0.000  0.000  0.721  1.0
  Ca  Ca1  1  0.000  0.000  0.279  1.0
  Ca  Ca2  1  0.000  0.500  0.779  1.0
  Ca  Ca3  1  0.000  0.500  0.221  1.0
  B  B4  1  0.716  0.208  0.892  1.0
  B  B5  1  0.716  0.792  0.108  1.0
  B  B6  1  0.284  0.208  0.108  1.0
  B  B7  1  0.284  0.792  0.892  1.0
  B  B8  1  0.284  0.292  0.608  1.0
  B  B9  1  0.284  0.708  0.392  1.0
  B  B10  1  0.716  0.292  0.392  1.0
  B  B11  1  0.716  0.708  0.608  1.0
  O  O12  1  0.969  0.190  0.879  1.0
  O  O13  1  0.969  0.810  0.121  1.0
  O  O14  1  0.031  0.190  0.121  1.0
  O  O15  1  0.031  0.810  0.879  1.0
  O  O16  1  0.031  0.310  0.621  1.0
  O  O17  1  0.031  0.690  0.379  1.0
  O  O18  1  0.969  0.310  0.379  1.0
  O  O19  1  0.969  0.690  0.621  1.0
  O  O20  1  0.620  0.144  0.001  1.0
  O  O21  1  0.620  0.856  0.999  1.0
  O  O22  1  0.380  0.144  0.999  1.0
  O  O23  1  0.380  0.856  0.001  1.0
  O  O24  1  0.380  0.356  0.499  1.0
  O  O25  1  0.380  0.644  0.501  1.0
  O  O26  1  0.620  0.356  0.501  1.0
  O  O27  1  0.620  0.644  0.499  1.0
  O  O28  1  0.630  0.120  0.804  1.0
  O  O29  1  0.630  0.880  0.196  1.0
  O  O30  1  0.370  0.120  0.196  1.0
  O  O31  1  0.370  0.880  0.804  1.0
  O  O32  1  0.370  0.380  0.696  1.0
  O  O33  1  0.370  0.620  0.304  1.0
  O  O34  1  0.630  0.380  0.304  1.0
  O  O35  1  0.630  0.620  0.696  1.0
  O  O36  1  0.706  0.388  0.890  1.0
  O  O37  1  0.706  0.612  0.110  1.0
  O  O38  1  0.294  0.388  0.110  1.0
  O  O39  1  0.294  0.612  0.890  1.0
  O  O40  1  0.294  0.112  0.610  1.0
  O  O41  1  0.294  0.888  0.390  1.0
  O  O42  1  0.706  0.112  0.390  1.0
  O  O43  1  0.706  0.888  0.610  1.0
[/CIF]
.
The material structure described by Ca(BO4)2 crystallizes in the orthorhombic Pban space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one B(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one B(1) and one O(2) atom. In the fourth 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(BO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.614
_cell_length_b   7.881
_cell_length_c   12.777
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   565.387
_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  0.000  0.000  0.721  1.0
  Ca  Ca1  1  0.000  0.000  0.279  1.0
  Ca  Ca2  1  0.000  0.500  0.779  1.0
  Ca  Ca3  1  0.000  0.500  0.221  1.0
  B  B4  1  0.716  0.208  0.892  1.0
  B  B5  1  0.716  0.792  0.108  1.0
  B  B6  1  0.284  0.208  0.108  1.0
  B  B7  1  0.284  0.792  0.892  1.0
  B  B8  1  0.284  0.292  0.608  1.0
  B  B9  1  0.284  0.708  0.392  1.0
  B  B10  1  0.716  0.292  0.392  1.0
  B  B11  1  0.716  0.708  0.608  1.0
  O  O12  1  0.969  0.190  0.879  1.0
  O  O13  1  0.969  0.810  0.121  1.0
  O  O14  1  0.031  0.190  0.121  1.0
  O  O15  1  0.031  0.810  0.879  1.0
  O  O16  1  0.031  0.310  0.621  1.0
  O  O17  1  0.031  0.690  0.379  1.0
  O  O18  1  0.969  0.310  0.379  1.0
  O  O19  1  0.969  0.690  0.621  1.0
  O  O20  1  0.620  0.144  0.001  1.0
  O  O21  1  0.620  0.856  0.999  1.0
  O  O22  1  0.380  0.144  0.999  1.0
  O  O23  1  0.380  0.856  0.001  1.0
  O  O24  1  0.380  0.356  0.499  1.0
  O  O25  1  0.380  0.644  0.501  1.0
  O  O26  1  0.620  0.356  0.501  1.0
  O  O27  1  0.620  0.644  0.499  1.0
  O  O28  1  0.630  0.120  0.804  1.0
  O  O29  1  0.630  0.880  0.196  1.0
  O  O30  1  0.370  0.120  0.196  1.0
  O  O31  1  0.370  0.880  0.804  1.0
  O  O32  1  0.370  0.380  0.696  1.0
  O  O33  1  0.370  0.620  0.304  1.0
  O  O34  1  0.630  0.380  0.304  1.0
  O  O35  1  0.630  0.620  0.696  1.0
  O  O36  1  0.706  0.388  0.890  1.0
  O  O37  1  0.706  0.612  0.110  1.0
  O  O38  1  0.294  0.388  0.110  1.0
  O  O39  1  0.294  0.612  0.890  1.0
  O  O40  1  0.294  0.112  0.610  1.0
  O  O41  1  0.294  0.888  0.390  1.0
  O  O42  1  0.706  0.112  0.390  1.0
  O  O43  1  0.706  0.888  0.610  1.0
[/CIF]
.