The compound described by CaB3O10 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and two equivalent O(9) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(4), one O(7), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(2), one O(5), one O(6), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ca(1) and one B(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ca(1), one B(2), and one O(10) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(2), and one B(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(1) and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one O(8) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one B(1), and one B(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ca(1) and one O(5) atom. is represented by the CIF file [CIF]
data_CaB3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.454
_cell_length_b   5.749
_cell_length_c   9.812
_cell_angle_alpha   107.764
_cell_angle_beta   99.634
_cell_angle_gamma   96.837
_symmetry_Int_Tables_number   1
_cell_volume   336.199
_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  0.826  0.859  0.623  1.0
  Ca  Ca1  1  0.174  0.141  0.377  1.0
  B  B2  1  0.810  0.722  0.277  1.0
  B  B3  1  0.190  0.278  0.723  1.0
  B  B4  1  0.324  0.865  0.635  1.0
  B  B5  1  0.676  0.135  0.365  1.0
  B  B6  1  0.481  0.810  0.140  1.0
  B  B7  1  0.519  0.190  0.860  1.0
  O  O8  1  0.016  0.732  0.246  1.0
  O  O9  1  0.984  0.268  0.754  1.0
  O  O10  1  0.172  0.682  0.668  1.0
  O  O11  1  0.828  0.318  0.332  1.0
  O  O12  1  0.321  0.748  0.018  1.0
  O  O13  1  0.679  0.252  0.982  1.0
  O  O14  1  0.640  0.674  0.150  1.0
  O  O15  1  0.360  0.326  0.850  1.0
  O  O16  1  0.419  0.731  0.502  1.0
  O  O17  1  0.581  0.269  0.498  1.0
  O  O18  1  0.478  0.026  0.257  1.0
  O  O19  1  0.522  0.974  0.743  1.0
  O  O20  1  0.770  0.558  0.370  1.0
  O  O21  1  0.230  0.442  0.630  1.0
  O  O22  1  0.922  0.974  0.950  1.0
  O  O23  1  0.078  0.026  0.050  1.0
  O  O24  1  0.803  0.966  0.398  1.0
  O  O25  1  0.197  0.034  0.602  1.0
  O  O26  1  0.286  0.576  0.380  1.0
  O  O27  1  0.714  0.424  0.620  1.0
[/CIF]
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The compound described by CaB3O10 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and two equivalent O(9) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(4), one O(7), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(2), one O(5), one O(6), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ca(1) and one B(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ca(1), one B(2), and one O(10) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(2), and one B(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(1) and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one O(8) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one B(1), and one B(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ca(1) and one O(5) atom. is represented by the CIF file [CIF]
data_CaB3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.454
_cell_length_b   5.749
_cell_length_c   9.812
_cell_angle_alpha   107.764
_cell_angle_beta   99.634
_cell_angle_gamma   96.837
_symmetry_Int_Tables_number   1
_cell_volume   336.199
_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  0.826  0.859  0.623  1.0
  Ca  Ca1  1  0.174  0.141  0.377  1.0
  B  B2  1  0.810  0.722  0.277  1.0
  B  B3  1  0.190  0.278  0.723  1.0
  B  B4  1  0.324  0.865  0.635  1.0
  B  B5  1  0.676  0.135  0.365  1.0
  B  B6  1  0.481  0.810  0.140  1.0
  B  B7  1  0.519  0.190  0.860  1.0
  O  O8  1  0.016  0.732  0.246  1.0
  O  O9  1  0.984  0.268  0.754  1.0
  O  O10  1  0.172  0.682  0.668  1.0
  O  O11  1  0.828  0.318  0.332  1.0
  O  O12  1  0.321  0.748  0.018  1.0
  O  O13  1  0.679  0.252  0.982  1.0
  O  O14  1  0.640  0.674  0.150  1.0
  O  O15  1  0.360  0.326  0.850  1.0
  O  O16  1  0.419  0.731  0.502  1.0
  O  O17  1  0.581  0.269  0.498  1.0
  O  O18  1  0.478  0.026  0.257  1.0
  O  O19  1  0.522  0.974  0.743  1.0
  O  O20  1  0.770  0.558  0.370  1.0
  O  O21  1  0.230  0.442  0.630  1.0
  O  O22  1  0.922  0.974  0.950  1.0
  O  O23  1  0.078  0.026  0.050  1.0
  O  O24  1  0.803  0.966  0.398  1.0
  O  O25  1  0.197  0.034  0.602  1.0
  O  O26  1  0.286  0.576  0.380  1.0
  O  O27  1  0.714  0.424  0.620  1.0
[/CIF]
.