The material described by CaB3O5(OH) crystallizes in the orthorhombic Pna2_1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. In the third B site, B(3) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing BO4 tetrahedra. H(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one B(2), and one B(3) atom. In the second O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one B(1), and one H(1) atom. In the third 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 fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(1), and one B(3) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one B(3) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaB3HO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.437
_cell_length_b   7.055
_cell_length_c   13.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   426.191
_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  0.898  0.297  0.906  1.0
  Ca  Ca1  1  0.398  0.703  0.094  1.0
  Ca  Ca2  1  0.398  0.797  0.594  1.0
  Ca  Ca3  1  0.898  0.203  0.406  1.0
  B  B4  1  0.431  0.217  0.072  1.0
  B  B5  1  0.931  0.783  0.928  1.0
  B  B6  1  0.931  0.717  0.428  1.0
  B  B7  1  0.431  0.283  0.572  1.0
  B  B8  1  0.236  0.405  0.730  1.0
  B  B9  1  0.736  0.595  0.270  1.0
  B  B10  1  0.736  0.905  0.770  1.0
  B  B11  1  0.236  0.095  0.230  1.0
  B  B12  1  0.950  0.345  0.145  1.0
  B  B13  1  0.450  0.655  0.855  1.0
  B  B14  1  0.450  0.845  0.355  1.0
  B  B15  1  0.950  0.155  0.645  1.0
  H  H16  1  0.376  0.025  0.954  1.0
  H  H17  1  0.876  0.975  0.046  1.0
  H  H18  1  0.876  0.525  0.546  1.0
  H  H19  1  0.376  0.475  0.454  1.0
  O  O20  1  0.744  0.619  0.902  1.0
  O  O21  1  0.244  0.381  0.098  1.0
  O  O22  1  0.244  0.119  0.598  1.0
  O  O23  1  0.744  0.881  0.402  1.0
  O  O24  1  0.753  0.258  0.071  1.0
  O  O25  1  0.253  0.742  0.929  1.0
  O  O26  1  0.253  0.758  0.429  1.0
  O  O27  1  0.753  0.242  0.571  1.0
  O  O28  1  0.874  0.948  0.858  1.0
  O  O29  1  0.374  0.052  0.142  1.0
  O  O30  1  0.374  0.448  0.642  1.0
  O  O31  1  0.874  0.552  0.358  1.0
  O  O32  1  0.318  0.474  0.821  1.0
  O  O33  1  0.818  0.526  0.179  1.0
  O  O34  1  0.818  0.974  0.679  1.0
  O  O35  1  0.318  0.026  0.321  1.0
  O  O36  1  0.355  0.161  0.968  1.0
  O  O37  1  0.855  0.839  0.032  1.0
  O  O38  1  0.855  0.661  0.532  1.0
  O  O39  1  0.355  0.339  0.468  1.0
  O  O40  1  1.000  0.278  0.733  1.0
  O  O41  1  0.500  0.722  0.267  1.0
  O  O42  1  0.500  0.778  0.767  1.0
  O  O43  1  1.000  0.222  0.233  1.0
[/CIF]
.
The material described by CaB3O5(OH) crystallizes in the orthorhombic Pna2_1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. In the third B site, B(3) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing BO4 tetrahedra. H(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one B(2), and one B(3) atom. In the second O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one B(1), and one H(1) atom. In the third 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 fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(1), and one B(3) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one B(3) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaB3HO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.437
_cell_length_b   7.055
_cell_length_c   13.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   426.191
_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  0.898  0.297  0.906  1.0
  Ca  Ca1  1  0.398  0.703  0.094  1.0
  Ca  Ca2  1  0.398  0.797  0.594  1.0
  Ca  Ca3  1  0.898  0.203  0.406  1.0
  B  B4  1  0.431  0.217  0.072  1.0
  B  B5  1  0.931  0.783  0.928  1.0
  B  B6  1  0.931  0.717  0.428  1.0
  B  B7  1  0.431  0.283  0.572  1.0
  B  B8  1  0.236  0.405  0.730  1.0
  B  B9  1  0.736  0.595  0.270  1.0
  B  B10  1  0.736  0.905  0.770  1.0
  B  B11  1  0.236  0.095  0.230  1.0
  B  B12  1  0.950  0.345  0.145  1.0
  B  B13  1  0.450  0.655  0.855  1.0
  B  B14  1  0.450  0.845  0.355  1.0
  B  B15  1  0.950  0.155  0.645  1.0
  H  H16  1  0.376  0.025  0.954  1.0
  H  H17  1  0.876  0.975  0.046  1.0
  H  H18  1  0.876  0.525  0.546  1.0
  H  H19  1  0.376  0.475  0.454  1.0
  O  O20  1  0.744  0.619  0.902  1.0
  O  O21  1  0.244  0.381  0.098  1.0
  O  O22  1  0.244  0.119  0.598  1.0
  O  O23  1  0.744  0.881  0.402  1.0
  O  O24  1  0.753  0.258  0.071  1.0
  O  O25  1  0.253  0.742  0.929  1.0
  O  O26  1  0.253  0.758  0.429  1.0
  O  O27  1  0.753  0.242  0.571  1.0
  O  O28  1  0.874  0.948  0.858  1.0
  O  O29  1  0.374  0.052  0.142  1.0
  O  O30  1  0.374  0.448  0.642  1.0
  O  O31  1  0.874  0.552  0.358  1.0
  O  O32  1  0.318  0.474  0.821  1.0
  O  O33  1  0.818  0.526  0.179  1.0
  O  O34  1  0.818  0.974  0.679  1.0
  O  O35  1  0.318  0.026  0.321  1.0
  O  O36  1  0.355  0.161  0.968  1.0
  O  O37  1  0.855  0.839  0.032  1.0
  O  O38  1  0.855  0.661  0.532  1.0
  O  O39  1  0.355  0.339  0.468  1.0
  O  O40  1  1.000  0.278  0.733  1.0
  O  O41  1  0.500  0.722  0.267  1.0
  O  O42  1  0.500  0.778  0.767  1.0
  O  O43  1  1.000  0.222  0.233  1.0
[/CIF]
.