The structure described by NaBH4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 12-coordinate geometry to three equivalent H(1), three equivalent H(2), and six equivalent H(3) atoms. B(1) is bonded in a tetrahedral geometry to one H(1), one H(2), and two equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to three equivalent Na(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to three equivalent Na(1) and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to three equivalent Na(1) and one B(1) atom. is represented by the CIF file [CIF]
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.401
_cell_length_b   6.036
_cell_length_c   8.150
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.528
_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  0.250  0.268  0.640  1.0
  Na  Na1  1  0.250  0.232  0.140  1.0
  Na  Na2  1  0.750  0.732  0.360  1.0
  Na  Na3  1  0.750  0.768  0.860  1.0
  B  B4  1  0.250  0.730  0.106  1.0
  B  B5  1  0.250  0.770  0.606  1.0
  B  B6  1  0.750  0.270  0.894  1.0
  B  B7  1  0.750  0.230  0.394  1.0
  H  H8  1  0.250  0.619  0.980  1.0
  H  H9  1  0.250  0.881  0.480  1.0
  H  H10  1  0.750  0.381  0.020  1.0
  H  H11  1  0.750  0.119  0.520  1.0
  H  H12  1  0.250  0.610  0.227  1.0
  H  H13  1  0.250  0.890  0.727  1.0
  H  H14  1  0.750  0.390  0.773  1.0
  H  H15  1  0.750  0.110  0.273  1.0
  H  H16  1  0.976  0.151  0.890  1.0
  H  H17  1  0.524  0.349  0.390  1.0
  H  H18  1  0.476  0.849  0.110  1.0
  H  H19  1  0.024  0.651  0.610  1.0
  H  H20  1  0.024  0.849  0.110  1.0
  H  H21  1  0.476  0.651  0.610  1.0
  H  H22  1  0.524  0.151  0.890  1.0
  H  H23  1  0.976  0.349  0.390  1.0
[/CIF]
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The structure described by NaBH4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 12-coordinate geometry to three equivalent H(1), three equivalent H(2), and six equivalent H(3) atoms. B(1) is bonded in a tetrahedral geometry to one H(1), one H(2), and two equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to three equivalent Na(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to three equivalent Na(1) and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to three equivalent Na(1) and one B(1) atom. is represented by the CIF file [CIF]
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.401
_cell_length_b   6.036
_cell_length_c   8.150
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.528
_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  0.250  0.268  0.640  1.0
  Na  Na1  1  0.250  0.232  0.140  1.0
  Na  Na2  1  0.750  0.732  0.360  1.0
  Na  Na3  1  0.750  0.768  0.860  1.0
  B  B4  1  0.250  0.730  0.106  1.0
  B  B5  1  0.250  0.770  0.606  1.0
  B  B6  1  0.750  0.270  0.894  1.0
  B  B7  1  0.750  0.230  0.394  1.0
  H  H8  1  0.250  0.619  0.980  1.0
  H  H9  1  0.250  0.881  0.480  1.0
  H  H10  1  0.750  0.381  0.020  1.0
  H  H11  1  0.750  0.119  0.520  1.0
  H  H12  1  0.250  0.610  0.227  1.0
  H  H13  1  0.250  0.890  0.727  1.0
  H  H14  1  0.750  0.390  0.773  1.0
  H  H15  1  0.750  0.110  0.273  1.0
  H  H16  1  0.976  0.151  0.890  1.0
  H  H17  1  0.524  0.349  0.390  1.0
  H  H18  1  0.476  0.849  0.110  1.0
  H  H19  1  0.024  0.651  0.610  1.0
  H  H20  1  0.024  0.849  0.110  1.0
  H  H21  1  0.476  0.651  0.610  1.0
  H  H22  1  0.524  0.151  0.890  1.0
  H  H23  1  0.976  0.349  0.390  1.0
[/CIF]
.