The material structure described by Ca(BH4)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(3), two equivalent H(4), and four equivalent H(2) atoms. B(1) is bonded in a tetrahedral geometry to one H(1), one H(2), one H(3), and one H(4) atom. There are four 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 single-bond geometry to two equivalent Ca(1) and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Ca(1) and one B(1) atom. In the fourth H site, H(4) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.805
_cell_length_b   5.805
_cell_length_c   7.754
_cell_angle_alpha   72.053
_cell_angle_beta   72.053
_cell_angle_gamma   99.810
_symmetry_Int_Tables_number   1
_cell_volume   226.089
_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  0.642  0.358  0.250  1.0
  Ca  Ca1  1  0.358  0.642  0.750  1.0
  B  B2  1  0.828  0.556  0.831  1.0
  B  B3  1  0.444  0.172  0.669  1.0
  B  B4  1  0.172  0.444  0.169  1.0
  B  B5  1  0.556  0.828  0.331  1.0
  H  H6  1  0.775  0.714  0.715  1.0
  H  H7  1  0.286  0.225  0.785  1.0
  H  H8  1  0.225  0.286  0.285  1.0
  H  H9  1  0.714  0.775  0.215  1.0
  H  H10  1  0.915  0.666  0.921  1.0
  H  H11  1  0.334  0.085  0.579  1.0
  H  H12  1  0.085  0.334  0.079  1.0
  H  H13  1  0.666  0.915  0.421  1.0
  H  H14  1  0.628  0.356  0.557  1.0
  H  H15  1  0.644  0.372  0.943  1.0
  H  H16  1  0.372  0.644  0.443  1.0
  H  H17  1  0.356  0.628  0.057  1.0
  H  H18  1  0.980  0.473  0.739  1.0
  H  H19  1  0.527  0.020  0.761  1.0
  H  H20  1  0.020  0.527  0.261  1.0
  H  H21  1  0.473  0.980  0.239  1.0
[/CIF]
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The material structure described by Ca(BH4)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(3), two equivalent H(4), and four equivalent H(2) atoms. B(1) is bonded in a tetrahedral geometry to one H(1), one H(2), one H(3), and one H(4) atom. There are four 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 single-bond geometry to two equivalent Ca(1) and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Ca(1) and one B(1) atom. In the fourth H site, H(4) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.805
_cell_length_b   5.805
_cell_length_c   7.754
_cell_angle_alpha   72.053
_cell_angle_beta   72.053
_cell_angle_gamma   99.810
_symmetry_Int_Tables_number   1
_cell_volume   226.089
_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  0.642  0.358  0.250  1.0
  Ca  Ca1  1  0.358  0.642  0.750  1.0
  B  B2  1  0.828  0.556  0.831  1.0
  B  B3  1  0.444  0.172  0.669  1.0
  B  B4  1  0.172  0.444  0.169  1.0
  B  B5  1  0.556  0.828  0.331  1.0
  H  H6  1  0.775  0.714  0.715  1.0
  H  H7  1  0.286  0.225  0.785  1.0
  H  H8  1  0.225  0.286  0.285  1.0
  H  H9  1  0.714  0.775  0.215  1.0
  H  H10  1  0.915  0.666  0.921  1.0
  H  H11  1  0.334  0.085  0.579  1.0
  H  H12  1  0.085  0.334  0.079  1.0
  H  H13  1  0.666  0.915  0.421  1.0
  H  H14  1  0.628  0.356  0.557  1.0
  H  H15  1  0.644  0.372  0.943  1.0
  H  H16  1  0.372  0.644  0.443  1.0
  H  H17  1  0.356  0.628  0.057  1.0
  H  H18  1  0.980  0.473  0.739  1.0
  H  H19  1  0.527  0.020  0.761  1.0
  H  H20  1  0.020  0.527  0.261  1.0
  H  H21  1  0.473  0.980  0.239  1.0
[/CIF]
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