The crystal structure described by NaBH4 crystallizes in the cubic P-43m space group. Na(1,2) is bonded in a 12-coordinate geometry to twelve equivalent H(2) atoms. B(1,2) is bonded in a tetrahedral geometry to four equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to three equivalent Na(1,2) and one B(1,2) atom. In the second H site, H(2) is bonded in a single-bond geometry to three equivalent Na(1,2) and one B(1,2) atom. is represented by the CIF card [CIF]
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.072
_cell_length_b   6.072
_cell_length_c   6.072
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.856
_cell_formula_units_Z   4
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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.000  0.500  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Na  Na3  1  0.500  0.000  0.500  1.0
  B  B4  1  0.500  0.500  0.500  1.0
  B  B5  1  0.000  0.500  0.000  1.0
  B  B6  1  0.500  0.000  0.000  1.0
  B  B7  1  0.000  0.000  0.500  1.0
  H  H8  1  0.383  0.383  0.617  1.0
  H  H9  1  0.383  0.617  0.383  1.0
  H  H10  1  0.617  0.383  0.383  1.0
  H  H11  1  0.617  0.617  0.617  1.0
  H  H12  1  0.616  0.116  0.884  1.0
  H  H13  1  0.116  0.116  0.384  1.0
  H  H14  1  0.116  0.616  0.884  1.0
  H  H15  1  0.616  0.884  0.116  1.0
  H  H16  1  0.116  0.884  0.616  1.0
  H  H17  1  0.116  0.384  0.116  1.0
  H  H18  1  0.384  0.116  0.116  1.0
  H  H19  1  0.884  0.116  0.616  1.0
  H  H20  1  0.884  0.616  0.116  1.0
  H  H21  1  0.384  0.884  0.884  1.0
  H  H22  1  0.884  0.884  0.384  1.0
  H  H23  1  0.884  0.384  0.884  1.0
[/CIF]
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The crystal structure described by NaBH4 crystallizes in the cubic P-43m space group. Na(1,2) is bonded in a 12-coordinate geometry to twelve equivalent H(2) atoms. B(1,2) is bonded in a tetrahedral geometry to four equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to three equivalent Na(1,2) and one B(1,2) atom. In the second H site, H(2) is bonded in a single-bond geometry to three equivalent Na(1,2) and one B(1,2) atom. is represented by the CIF card [CIF]
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.072
_cell_length_b   6.072
_cell_length_c   6.072
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.856
_cell_formula_units_Z   4
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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.000  0.500  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Na  Na3  1  0.500  0.000  0.500  1.0
  B  B4  1  0.500  0.500  0.500  1.0
  B  B5  1  0.000  0.500  0.000  1.0
  B  B6  1  0.500  0.000  0.000  1.0
  B  B7  1  0.000  0.000  0.500  1.0
  H  H8  1  0.383  0.383  0.617  1.0
  H  H9  1  0.383  0.617  0.383  1.0
  H  H10  1  0.617  0.383  0.383  1.0
  H  H11  1  0.617  0.617  0.617  1.0
  H  H12  1  0.616  0.116  0.884  1.0
  H  H13  1  0.116  0.116  0.384  1.0
  H  H14  1  0.116  0.616  0.884  1.0
  H  H15  1  0.616  0.884  0.116  1.0
  H  H16  1  0.116  0.884  0.616  1.0
  H  H17  1  0.116  0.384  0.116  1.0
  H  H18  1  0.384  0.116  0.116  1.0
  H  H19  1  0.884  0.116  0.616  1.0
  H  H20  1  0.884  0.616  0.116  1.0
  H  H21  1  0.384  0.884  0.884  1.0
  H  H22  1  0.884  0.884  0.384  1.0
  H  H23  1  0.884  0.384  0.884  1.0
[/CIF]
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