The material described by NaBH4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to one H(2), three equivalent H(3), and four equivalent H(1) atoms. B(1) is bonded in a tetrahedral geometry to one H(2), one H(3), and two equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one B(1) atom. In the second H site, H(2) is bonded in a water-like geometry to one 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 Crystallographic Information File (CIF) [CIF]
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.780
_cell_length_b   6.566
_cell_length_c   9.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.339
_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  0.750  0.917  0.854  1.0
  Na  Na1  1  0.750  0.583  0.354  1.0
  Na  Na2  1  0.250  0.083  0.146  1.0
  Na  Na3  1  0.250  0.417  0.646  1.0
  B  B4  1  0.250  0.347  0.361  1.0
  B  B5  1  0.250  0.153  0.861  1.0
  B  B6  1  0.750  0.653  0.639  1.0
  B  B7  1  0.750  0.847  0.139  1.0
  H  H8  1  0.459  0.323  0.290  1.0
  H  H9  1  0.041  0.177  0.790  1.0
  H  H10  1  0.959  0.677  0.710  1.0
  H  H11  1  0.541  0.823  0.210  1.0
  H  H12  1  0.541  0.677  0.710  1.0
  H  H13  1  0.959  0.823  0.210  1.0
  H  H14  1  0.041  0.323  0.290  1.0
  H  H15  1  0.459  0.177  0.790  1.0
  H  H16  1  0.250  0.220  0.453  1.0
  H  H17  1  0.250  0.280  0.953  1.0
  H  H18  1  0.750  0.780  0.547  1.0
  H  H19  1  0.750  0.720  0.047  1.0
  H  H20  1  0.250  0.523  0.407  1.0
  H  H21  1  0.250  0.977  0.907  1.0
  H  H22  1  0.750  0.477  0.593  1.0
  H  H23  1  0.750  0.023  0.093  1.0
[/CIF]
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The material described by NaBH4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to one H(2), three equivalent H(3), and four equivalent H(1) atoms. B(1) is bonded in a tetrahedral geometry to one H(2), one H(3), and two equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one B(1) atom. In the second H site, H(2) is bonded in a water-like geometry to one 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 Crystallographic Information File (CIF) [CIF]
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.780
_cell_length_b   6.566
_cell_length_c   9.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.339
_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  0.750  0.917  0.854  1.0
  Na  Na1  1  0.750  0.583  0.354  1.0
  Na  Na2  1  0.250  0.083  0.146  1.0
  Na  Na3  1  0.250  0.417  0.646  1.0
  B  B4  1  0.250  0.347  0.361  1.0
  B  B5  1  0.250  0.153  0.861  1.0
  B  B6  1  0.750  0.653  0.639  1.0
  B  B7  1  0.750  0.847  0.139  1.0
  H  H8  1  0.459  0.323  0.290  1.0
  H  H9  1  0.041  0.177  0.790  1.0
  H  H10  1  0.959  0.677  0.710  1.0
  H  H11  1  0.541  0.823  0.210  1.0
  H  H12  1  0.541  0.677  0.710  1.0
  H  H13  1  0.959  0.823  0.210  1.0
  H  H14  1  0.041  0.323  0.290  1.0
  H  H15  1  0.459  0.177  0.790  1.0
  H  H16  1  0.250  0.220  0.453  1.0
  H  H17  1  0.250  0.280  0.953  1.0
  H  H18  1  0.750  0.780  0.547  1.0
  H  H19  1  0.750  0.720  0.047  1.0
  H  H20  1  0.250  0.523  0.407  1.0
  H  H21  1  0.250  0.977  0.907  1.0
  H  H22  1  0.750  0.477  0.593  1.0
  H  H23  1  0.750  0.023  0.093  1.0
[/CIF]
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