The compound described by Ca(BH4)2 crystallizes in the orthorhombic Fddd space group. Ca(1) is bonded to four equivalent H(2) and eight equivalent H(1) atoms to form CaH12 cuboctahedra that share edges with four equivalent Ca(1)H12 cuboctahedra and edges with six equivalent B(1)H4 tetrahedra. B(1) is bonded to two equivalent H(1) and two equivalent H(2) atoms to form BH4 tetrahedra that share edges with three equivalent Ca(1)H12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(2) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the second H site, H(1) is bonded in a distorted 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   7.920
_cell_length_b   7.582
_cell_length_c   5.778
_cell_angle_alpha   71.265
_cell_angle_beta   65.036
_cell_angle_gamma   43.700
_symmetry_Int_Tables_number   1
_cell_volume   217.256
_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  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  B  B2  1  0.971  0.971  0.529  1.0
  B  B3  1  0.529  0.529  0.971  1.0
  B  B4  1  0.279  0.279  0.721  1.0
  B  B5  1  0.721  0.721  0.279  1.0
  H  H6  1  0.053  0.783  0.447  1.0
  H  H7  1  0.783  0.053  0.718  1.0
  H  H8  1  0.447  0.718  0.053  1.0
  H  H9  1  0.718  0.447  0.783  1.0
  H  H10  1  0.197  0.467  0.803  1.0
  H  H11  1  0.467  0.197  0.532  1.0
  H  H12  1  0.803  0.532  0.197  1.0
  H  H13  1  0.532  0.803  0.467  1.0
  H  H14  1  0.123  0.327  0.653  1.0
  H  H15  1  0.327  0.123  0.897  1.0
  H  H16  1  0.653  0.897  0.123  1.0
  H  H17  1  0.897  0.653  0.327  1.0
  H  H18  1  0.127  0.923  0.597  1.0
  H  H19  1  0.923  0.127  0.353  1.0
  H  H20  1  0.597  0.353  0.127  1.0
  H  H21  1  0.353  0.597  0.923  1.0
[/CIF]
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The compound described by Ca(BH4)2 crystallizes in the orthorhombic Fddd space group. Ca(1) is bonded to four equivalent H(2) and eight equivalent H(1) atoms to form CaH12 cuboctahedra that share edges with four equivalent Ca(1)H12 cuboctahedra and edges with six equivalent B(1)H4 tetrahedra. B(1) is bonded to two equivalent H(1) and two equivalent H(2) atoms to form BH4 tetrahedra that share edges with three equivalent Ca(1)H12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(2) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the second H site, H(1) is bonded in a distorted 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   7.920
_cell_length_b   7.582
_cell_length_c   5.778
_cell_angle_alpha   71.265
_cell_angle_beta   65.036
_cell_angle_gamma   43.700
_symmetry_Int_Tables_number   1
_cell_volume   217.256
_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  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  B  B2  1  0.971  0.971  0.529  1.0
  B  B3  1  0.529  0.529  0.971  1.0
  B  B4  1  0.279  0.279  0.721  1.0
  B  B5  1  0.721  0.721  0.279  1.0
  H  H6  1  0.053  0.783  0.447  1.0
  H  H7  1  0.783  0.053  0.718  1.0
  H  H8  1  0.447  0.718  0.053  1.0
  H  H9  1  0.718  0.447  0.783  1.0
  H  H10  1  0.197  0.467  0.803  1.0
  H  H11  1  0.467  0.197  0.532  1.0
  H  H12  1  0.803  0.532  0.197  1.0
  H  H13  1  0.532  0.803  0.467  1.0
  H  H14  1  0.123  0.327  0.653  1.0
  H  H15  1  0.327  0.123  0.897  1.0
  H  H16  1  0.653  0.897  0.123  1.0
  H  H17  1  0.897  0.653  0.327  1.0
  H  H18  1  0.127  0.923  0.597  1.0
  H  H19  1  0.923  0.127  0.353  1.0
  H  H20  1  0.597  0.353  0.127  1.0
  H  H21  1  0.353  0.597  0.923  1.0
[/CIF]
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