The structure described by CaB3O10 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-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 one O(9) atom. 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(8) 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(8) 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 single-bond geometry to one Ca(1), one B(1), and one O(10) 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) and one O(9) 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 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ca(1), one O(3), and one O(9) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Ca(1), one O(1), and one O(5) atom. is represented by the CIF card [CIF]
data_CaB3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.280
_cell_length_b   5.762
_cell_length_c   9.660
_cell_angle_alpha   102.833
_cell_angle_beta   109.893
_cell_angle_gamma   91.813
_symmetry_Int_Tables_number   1
_cell_volume   318.324
_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  0.806  0.821  0.616  1.0
  Ca  Ca1  1  0.194  0.179  0.384  1.0
  B  B2  1  0.816  0.723  0.289  1.0
  B  B3  1  0.184  0.277  0.711  1.0
  B  B4  1  0.324  0.871  0.639  1.0
  B  B5  1  0.676  0.129  0.361  1.0
  B  B6  1  0.459  0.828  0.130  1.0
  B  B7  1  0.541  0.172  0.870  1.0
  O  O8  1  0.055  0.733  0.275  1.0
  O  O9  1  0.945  0.267  0.725  1.0
  O  O10  1  0.176  0.699  0.671  1.0
  O  O11  1  0.824  0.301  0.329  1.0
  O  O12  1  0.269  0.724  0.006  1.0
  O  O13  1  0.731  0.276  0.994  1.0
  O  O14  1  0.654  0.717  0.141  1.0
  O  O15  1  0.346  0.283  0.859  1.0
  O  O16  1  0.393  0.767  0.503  1.0
  O  O17  1  0.607  0.233  0.497  1.0
  O  O18  1  0.454  0.036  0.239  1.0
  O  O19  1  0.546  0.964  0.761  1.0
  O  O20  1  0.772  0.547  0.370  1.0
  O  O21  1  0.228  0.453  0.630  1.0
  O  O22  1  0.810  0.940  0.397  1.0
  O  O23  1  0.190  0.060  0.603  1.0
  O  O24  1  0.007  0.906  0.957  1.0
  O  O25  1  0.993  0.094  0.043  1.0
  O  O26  1  0.217  0.606  0.368  1.0
  O  O27  1  0.783  0.394  0.632  1.0
[/CIF]
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The structure described by CaB3O10 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-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 one O(9) atom. 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(8) 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(8) 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 single-bond geometry to one Ca(1), one B(1), and one O(10) 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) and one O(9) 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 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ca(1), one O(3), and one O(9) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Ca(1), one O(1), and one O(5) atom. is represented by the CIF card [CIF]
data_CaB3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.280
_cell_length_b   5.762
_cell_length_c   9.660
_cell_angle_alpha   102.833
_cell_angle_beta   109.893
_cell_angle_gamma   91.813
_symmetry_Int_Tables_number   1
_cell_volume   318.324
_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  0.806  0.821  0.616  1.0
  Ca  Ca1  1  0.194  0.179  0.384  1.0
  B  B2  1  0.816  0.723  0.289  1.0
  B  B3  1  0.184  0.277  0.711  1.0
  B  B4  1  0.324  0.871  0.639  1.0
  B  B5  1  0.676  0.129  0.361  1.0
  B  B6  1  0.459  0.828  0.130  1.0
  B  B7  1  0.541  0.172  0.870  1.0
  O  O8  1  0.055  0.733  0.275  1.0
  O  O9  1  0.945  0.267  0.725  1.0
  O  O10  1  0.176  0.699  0.671  1.0
  O  O11  1  0.824  0.301  0.329  1.0
  O  O12  1  0.269  0.724  0.006  1.0
  O  O13  1  0.731  0.276  0.994  1.0
  O  O14  1  0.654  0.717  0.141  1.0
  O  O15  1  0.346  0.283  0.859  1.0
  O  O16  1  0.393  0.767  0.503  1.0
  O  O17  1  0.607  0.233  0.497  1.0
  O  O18  1  0.454  0.036  0.239  1.0
  O  O19  1  0.546  0.964  0.761  1.0
  O  O20  1  0.772  0.547  0.370  1.0
  O  O21  1  0.228  0.453  0.630  1.0
  O  O22  1  0.810  0.940  0.397  1.0
  O  O23  1  0.190  0.060  0.603  1.0
  O  O24  1  0.007  0.906  0.957  1.0
  O  O25  1  0.993  0.094  0.043  1.0
  O  O26  1  0.217  0.606  0.368  1.0
  O  O27  1  0.783  0.394  0.632  1.0
[/CIF]
.