The structure described by CaB2H2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent B(1), two equivalent H(1), and two equivalent H(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to six equivalent Ca(1) and two equivalent B(1) atoms. In the second B site, B(2) is bonded in a water-like geometry to one H(1) and one H(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one B(2) atom. In the second H site, H(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(BH)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.593
_cell_length_b   3.361
_cell_length_c   16.623
_cell_angle_alpha   85.747
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.201
_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  0.488  0.775  0.386  1.0
  Ca  Ca1  1  0.988  0.225  0.114  1.0
  Ca  Ca2  1  0.512  0.225  0.614  1.0
  Ca  Ca3  1  0.012  0.775  0.886  1.0
  B  B4  1  0.998  0.749  0.506  1.0
  B  B5  1  0.498  0.251  0.994  1.0
  B  B6  1  0.002  0.251  0.494  1.0
  B  B7  1  0.502  0.749  0.006  1.0
  B  B8  1  0.532  0.888  0.753  1.0
  B  B9  1  0.032  0.112  0.747  1.0
  B  B10  1  0.468  0.112  0.247  1.0
  B  B11  1  0.968  0.888  0.253  1.0
  H  H12  1  0.540  0.685  0.694  1.0
  H  H13  1  0.040  0.315  0.806  1.0
  H  H14  1  0.460  0.315  0.306  1.0
  H  H15  1  0.960  0.685  0.194  1.0
  H  H16  1  0.025  0.368  0.689  1.0
  H  H17  1  0.525  0.632  0.811  1.0
  H  H18  1  0.975  0.632  0.311  1.0
  H  H19  1  0.475  0.368  0.189  1.0
[/CIF]
.
The structure described by CaB2H2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent B(1), two equivalent H(1), and two equivalent H(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to six equivalent Ca(1) and two equivalent B(1) atoms. In the second B site, B(2) is bonded in a water-like geometry to one H(1) and one H(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one B(2) atom. In the second H site, H(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(BH)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.593
_cell_length_b   3.361
_cell_length_c   16.623
_cell_angle_alpha   85.747
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.201
_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  0.488  0.775  0.386  1.0
  Ca  Ca1  1  0.988  0.225  0.114  1.0
  Ca  Ca2  1  0.512  0.225  0.614  1.0
  Ca  Ca3  1  0.012  0.775  0.886  1.0
  B  B4  1  0.998  0.749  0.506  1.0
  B  B5  1  0.498  0.251  0.994  1.0
  B  B6  1  0.002  0.251  0.494  1.0
  B  B7  1  0.502  0.749  0.006  1.0
  B  B8  1  0.532  0.888  0.753  1.0
  B  B9  1  0.032  0.112  0.747  1.0
  B  B10  1  0.468  0.112  0.247  1.0
  B  B11  1  0.968  0.888  0.253  1.0
  H  H12  1  0.540  0.685  0.694  1.0
  H  H13  1  0.040  0.315  0.806  1.0
  H  H14  1  0.460  0.315  0.306  1.0
  H  H15  1  0.960  0.685  0.194  1.0
  H  H16  1  0.025  0.368  0.689  1.0
  H  H17  1  0.525  0.632  0.811  1.0
  H  H18  1  0.975  0.632  0.311  1.0
  H  H19  1  0.475  0.368  0.189  1.0
[/CIF]
.