The material described by Ca(BH4)2 crystallizes in the tetragonal P4_2/m space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), four equivalent H(2), and four equivalent H(3) atoms. B(1) is bonded in a tetrahedral geometry to one H(1), one H(3), and two equivalent H(2) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to two equivalent Ca(1) and one B(1) atom. is represented by the CIF card [CIF]
data_Ca(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.979
_cell_length_b   6.979
_cell_length_c   4.362
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.447
_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  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.000  0.000  1.0
  B  B2  1  0.798  0.684  0.000  1.0
  B  B3  1  0.202  0.316  0.000  1.0
  B  B4  1  0.316  0.798  0.500  1.0
  B  B5  1  0.684  0.202  0.500  1.0
  H  H6  1  0.623  0.695  0.000  1.0
  H  H7  1  0.377  0.305  0.000  1.0
  H  H8  1  0.305  0.623  0.500  1.0
  H  H9  1  0.695  0.377  0.500  1.0
  H  H10  1  0.866  0.761  0.773  1.0
  H  H11  1  0.134  0.239  0.773  1.0
  H  H12  1  0.239  0.866  0.273  1.0
  H  H13  1  0.761  0.134  0.273  1.0
  H  H14  1  0.866  0.761  0.227  1.0
  H  H15  1  0.134  0.239  0.227  1.0
  H  H16  1  0.239  0.866  0.727  1.0
  H  H17  1  0.761  0.134  0.727  1.0
  H  H18  1  0.829  0.510  0.000  1.0
  H  H19  1  0.171  0.490  0.000  1.0
  H  H20  1  0.490  0.829  0.500  1.0
  H  H21  1  0.510  0.171  0.500  1.0
[/CIF]
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The material described by Ca(BH4)2 crystallizes in the tetragonal P4_2/m space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), four equivalent H(2), and four equivalent H(3) atoms. B(1) is bonded in a tetrahedral geometry to one H(1), one H(3), and two equivalent H(2) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to two equivalent Ca(1) and one B(1) atom. is represented by the CIF card [CIF]
data_Ca(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.979
_cell_length_b   6.979
_cell_length_c   4.362
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.447
_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  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.000  0.000  1.0
  B  B2  1  0.798  0.684  0.000  1.0
  B  B3  1  0.202  0.316  0.000  1.0
  B  B4  1  0.316  0.798  0.500  1.0
  B  B5  1  0.684  0.202  0.500  1.0
  H  H6  1  0.623  0.695  0.000  1.0
  H  H7  1  0.377  0.305  0.000  1.0
  H  H8  1  0.305  0.623  0.500  1.0
  H  H9  1  0.695  0.377  0.500  1.0
  H  H10  1  0.866  0.761  0.773  1.0
  H  H11  1  0.134  0.239  0.773  1.0
  H  H12  1  0.239  0.866  0.273  1.0
  H  H13  1  0.761  0.134  0.273  1.0
  H  H14  1  0.866  0.761  0.227  1.0
  H  H15  1  0.134  0.239  0.227  1.0
  H  H16  1  0.239  0.866  0.727  1.0
  H  H17  1  0.761  0.134  0.727  1.0
  H  H18  1  0.829  0.510  0.000  1.0
  H  H19  1  0.171  0.490  0.000  1.0
  H  H20  1  0.490  0.829  0.500  1.0
  H  H21  1  0.510  0.171  0.500  1.0
[/CIF]
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