The material described by CaB2H2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 4-coordinate geometry to four equivalent B(2), 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 distorted water-like geometry to one H(1) and one H(2) atom. In the second B site, B(2) is bonded in a 4-coordinate geometry to four equivalent Ca(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one B(1) 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(1) atom. is represented by the CIF card [CIF]
data_Ca(BH)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.547
_cell_length_b   3.270
_cell_length_c   3.744
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.846
_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  0.625  0.250  0.254  1.0
  Ca  Ca1  1  0.125  0.250  0.246  1.0
  Ca  Ca2  1  0.375  0.750  0.746  1.0
  Ca  Ca3  1  0.875  0.750  0.754  1.0
  B  B4  1  0.502  0.250  0.892  1.0
  B  B5  1  0.002  0.250  0.608  1.0
  B  B6  1  0.498  0.750  0.108  1.0
  B  B7  1  0.998  0.750  0.392  1.0
  B  B8  1  0.248  0.250  0.719  1.0
  B  B9  1  0.748  0.250  0.781  1.0
  B  B10  1  0.752  0.750  0.281  1.0
  B  B11  1  0.252  0.750  0.219  1.0
  H  H12  1  0.565  0.250  0.742  1.0
  H  H13  1  0.065  0.250  0.758  1.0
  H  H14  1  0.435  0.750  0.258  1.0
  H  H15  1  0.935  0.750  0.242  1.0
  H  H16  1  0.458  0.250  0.631  1.0
  H  H17  1  0.958  0.250  0.869  1.0
  H  H18  1  0.542  0.750  0.369  1.0
  H  H19  1  0.042  0.750  0.131  1.0
[/CIF]
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The material described by CaB2H2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 4-coordinate geometry to four equivalent B(2), 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 distorted water-like geometry to one H(1) and one H(2) atom. In the second B site, B(2) is bonded in a 4-coordinate geometry to four equivalent Ca(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one B(1) 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(1) atom. is represented by the CIF card [CIF]
data_Ca(BH)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.547
_cell_length_b   3.270
_cell_length_c   3.744
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.846
_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  0.625  0.250  0.254  1.0
  Ca  Ca1  1  0.125  0.250  0.246  1.0
  Ca  Ca2  1  0.375  0.750  0.746  1.0
  Ca  Ca3  1  0.875  0.750  0.754  1.0
  B  B4  1  0.502  0.250  0.892  1.0
  B  B5  1  0.002  0.250  0.608  1.0
  B  B6  1  0.498  0.750  0.108  1.0
  B  B7  1  0.998  0.750  0.392  1.0
  B  B8  1  0.248  0.250  0.719  1.0
  B  B9  1  0.748  0.250  0.781  1.0
  B  B10  1  0.752  0.750  0.281  1.0
  B  B11  1  0.252  0.750  0.219  1.0
  H  H12  1  0.565  0.250  0.742  1.0
  H  H13  1  0.065  0.250  0.758  1.0
  H  H14  1  0.435  0.750  0.258  1.0
  H  H15  1  0.935  0.750  0.242  1.0
  H  H16  1  0.458  0.250  0.631  1.0
  H  H17  1  0.958  0.250  0.869  1.0
  H  H18  1  0.542  0.750  0.369  1.0
  H  H19  1  0.042  0.750  0.131  1.0
[/CIF]
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