The material structure described by Ca(BH4)2 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent H(1) and four equivalent H(2) atoms. B(1) is bonded in a tetrahedral geometry to two equivalent H(1) and two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded in a distorted bent 120 degrees 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 one 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   7.793
_cell_length_b   7.793
_cell_length_c   7.793
_cell_angle_alpha   135.179
_cell_angle_beta   135.179
_cell_angle_gamma   65.253
_symmetry_Int_Tables_number   1
_cell_volume   231.700
_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  0.000  0.000  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  B  B2  1  0.220  0.220  0.000  1.0
  B  B3  1  0.530  0.030  0.500  1.0
  B  B4  1  0.780  0.780  0.000  1.0
  B  B5  1  0.970  0.470  0.500  1.0
  H  H6  1  0.072  0.309  0.046  1.0
  H  H7  1  0.678  0.224  0.737  1.0
  H  H8  1  0.263  0.026  0.954  1.0
  H  H9  1  0.487  0.941  0.263  1.0
  H  H10  1  0.974  0.928  0.237  1.0
  H  H11  1  0.776  0.513  0.454  1.0
  H  H12  1  0.691  0.737  0.763  1.0
  H  H13  1  0.059  0.322  0.546  1.0
  H  H14  1  0.146  0.172  0.767  1.0
  H  H15  1  0.604  0.871  0.526  1.0
  H  H16  1  0.405  0.379  0.233  1.0
  H  H17  1  0.345  0.078  0.474  1.0
  H  H18  1  0.621  0.854  0.026  1.0
  H  H19  1  0.129  0.655  0.733  1.0
  H  H20  1  0.828  0.595  0.974  1.0
  H  H21  1  0.922  0.396  0.267  1.0
[/CIF]
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The material structure described by Ca(BH4)2 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent H(1) and four equivalent H(2) atoms. B(1) is bonded in a tetrahedral geometry to two equivalent H(1) and two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded in a distorted bent 120 degrees 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 one 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   7.793
_cell_length_b   7.793
_cell_length_c   7.793
_cell_angle_alpha   135.179
_cell_angle_beta   135.179
_cell_angle_gamma   65.253
_symmetry_Int_Tables_number   1
_cell_volume   231.700
_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  0.000  0.000  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  B  B2  1  0.220  0.220  0.000  1.0
  B  B3  1  0.530  0.030  0.500  1.0
  B  B4  1  0.780  0.780  0.000  1.0
  B  B5  1  0.970  0.470  0.500  1.0
  H  H6  1  0.072  0.309  0.046  1.0
  H  H7  1  0.678  0.224  0.737  1.0
  H  H8  1  0.263  0.026  0.954  1.0
  H  H9  1  0.487  0.941  0.263  1.0
  H  H10  1  0.974  0.928  0.237  1.0
  H  H11  1  0.776  0.513  0.454  1.0
  H  H12  1  0.691  0.737  0.763  1.0
  H  H13  1  0.059  0.322  0.546  1.0
  H  H14  1  0.146  0.172  0.767  1.0
  H  H15  1  0.604  0.871  0.526  1.0
  H  H16  1  0.405  0.379  0.233  1.0
  H  H17  1  0.345  0.078  0.474  1.0
  H  H18  1  0.621  0.854  0.026  1.0
  H  H19  1  0.129  0.655  0.733  1.0
  H  H20  1  0.828  0.595  0.974  1.0
  H  H21  1  0.922  0.396  0.267  1.0
[/CIF]
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