The material structure described by CaB2(H2O3)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. B(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing BO4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one B(1), and one H(1) atom. In the second O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one B(1), and one H(2) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaB2(H2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.038
_cell_length_b   7.038
_cell_length_c   4.428
_cell_angle_alpha   89.237
_cell_angle_beta   89.237
_cell_angle_gamma   87.893
_symmetry_Int_Tables_number   1
_cell_volume   219.131
_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  0.792  0.208  0.750  1.0
  Ca  Ca1  1  0.208  0.792  0.250  1.0
  B  B2  1  0.723  0.859  0.311  1.0
  B  B3  1  0.141  0.277  0.189  1.0
  B  B4  1  0.277  0.141  0.689  1.0
  B  B5  1  0.859  0.723  0.811  1.0
  H  H6  1  0.409  0.360  0.870  1.0
  H  H7  1  0.640  0.591  0.630  1.0
  H  H8  1  0.591  0.640  0.130  1.0
  H  H9  1  0.360  0.409  0.370  1.0
  H  H10  1  0.072  0.522  0.716  1.0
  H  H11  1  0.478  0.928  0.784  1.0
  H  H12  1  0.928  0.478  0.284  1.0
  H  H13  1  0.522  0.072  0.216  1.0
  O  O14  1  0.784  0.881  0.624  1.0
  O  O15  1  0.119  0.216  0.876  1.0
  O  O16  1  0.216  0.119  0.376  1.0
  O  O17  1  0.881  0.784  0.124  1.0
  O  O18  1  0.559  0.725  0.302  1.0
  O  O19  1  0.275  0.441  0.198  1.0
  O  O20  1  0.441  0.275  0.698  1.0
  O  O21  1  0.725  0.559  0.802  1.0
  O  O22  1  0.660  0.053  0.202  1.0
  O  O23  1  0.947  0.340  0.298  1.0
  O  O24  1  0.340  0.947  0.798  1.0
  O  O25  1  0.053  0.660  0.702  1.0
[/CIF]
.
The material structure described by CaB2(H2O3)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. B(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing BO4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one B(1), and one H(1) atom. In the second O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one B(1), and one H(2) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaB2(H2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.038
_cell_length_b   7.038
_cell_length_c   4.428
_cell_angle_alpha   89.237
_cell_angle_beta   89.237
_cell_angle_gamma   87.893
_symmetry_Int_Tables_number   1
_cell_volume   219.131
_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  0.792  0.208  0.750  1.0
  Ca  Ca1  1  0.208  0.792  0.250  1.0
  B  B2  1  0.723  0.859  0.311  1.0
  B  B3  1  0.141  0.277  0.189  1.0
  B  B4  1  0.277  0.141  0.689  1.0
  B  B5  1  0.859  0.723  0.811  1.0
  H  H6  1  0.409  0.360  0.870  1.0
  H  H7  1  0.640  0.591  0.630  1.0
  H  H8  1  0.591  0.640  0.130  1.0
  H  H9  1  0.360  0.409  0.370  1.0
  H  H10  1  0.072  0.522  0.716  1.0
  H  H11  1  0.478  0.928  0.784  1.0
  H  H12  1  0.928  0.478  0.284  1.0
  H  H13  1  0.522  0.072  0.216  1.0
  O  O14  1  0.784  0.881  0.624  1.0
  O  O15  1  0.119  0.216  0.876  1.0
  O  O16  1  0.216  0.119  0.376  1.0
  O  O17  1  0.881  0.784  0.124  1.0
  O  O18  1  0.559  0.725  0.302  1.0
  O  O19  1  0.275  0.441  0.198  1.0
  O  O20  1  0.441  0.275  0.698  1.0
  O  O21  1  0.725  0.559  0.802  1.0
  O  O22  1  0.660  0.053  0.202  1.0
  O  O23  1  0.947  0.340  0.298  1.0
  O  O24  1  0.340  0.947  0.798  1.0
  O  O25  1  0.053  0.660  0.702  1.0
[/CIF]
.