The compound described by Ca(BH4)2 crystallizes in the tetragonal P-4 space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent H(4), and four equivalent H(3) 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 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. 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 CIF file [CIF]
data_Ca(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.993
_cell_length_b   6.993
_cell_length_c   4.350
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.726
_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  0.500  0.000  0.247  1.0
  Ca  Ca1  1  0.000  0.500  0.753  1.0
  B  B2  1  0.200  0.315  0.253  1.0
  B  B3  1  0.800  0.685  0.253  1.0
  B  B4  1  0.315  0.800  0.747  1.0
  B  B5  1  0.685  0.200  0.747  1.0
  H  H6  1  0.374  0.302  0.240  1.0
  H  H7  1  0.626  0.698  0.240  1.0
  H  H8  1  0.302  0.626  0.760  1.0
  H  H9  1  0.698  0.374  0.760  1.0
  H  H10  1  0.138  0.238  0.485  1.0
  H  H11  1  0.862  0.762  0.485  1.0
  H  H12  1  0.238  0.862  0.515  1.0
  H  H13  1  0.762  0.138  0.515  1.0
  H  H14  1  0.171  0.488  0.255  1.0
  H  H15  1  0.829  0.512  0.255  1.0
  H  H16  1  0.488  0.829  0.745  1.0
  H  H17  1  0.512  0.171  0.745  1.0
  H  H18  1  0.125  0.238  0.031  1.0
  H  H19  1  0.875  0.762  0.031  1.0
  H  H20  1  0.238  0.875  0.969  1.0
  H  H21  1  0.762  0.125  0.969  1.0
[/CIF]
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The compound described by Ca(BH4)2 crystallizes in the tetragonal P-4 space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent H(4), and four equivalent H(3) 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 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. 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 CIF file [CIF]
data_Ca(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.993
_cell_length_b   6.993
_cell_length_c   4.350
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.726
_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  0.500  0.000  0.247  1.0
  Ca  Ca1  1  0.000  0.500  0.753  1.0
  B  B2  1  0.200  0.315  0.253  1.0
  B  B3  1  0.800  0.685  0.253  1.0
  B  B4  1  0.315  0.800  0.747  1.0
  B  B5  1  0.685  0.200  0.747  1.0
  H  H6  1  0.374  0.302  0.240  1.0
  H  H7  1  0.626  0.698  0.240  1.0
  H  H8  1  0.302  0.626  0.760  1.0
  H  H9  1  0.698  0.374  0.760  1.0
  H  H10  1  0.138  0.238  0.485  1.0
  H  H11  1  0.862  0.762  0.485  1.0
  H  H12  1  0.238  0.862  0.515  1.0
  H  H13  1  0.762  0.138  0.515  1.0
  H  H14  1  0.171  0.488  0.255  1.0
  H  H15  1  0.829  0.512  0.255  1.0
  H  H16  1  0.488  0.829  0.745  1.0
  H  H17  1  0.512  0.171  0.745  1.0
  H  H18  1  0.125  0.238  0.031  1.0
  H  H19  1  0.875  0.762  0.031  1.0
  H  H20  1  0.238  0.875  0.969  1.0
  H  H21  1  0.762  0.125  0.969  1.0
[/CIF]
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