The material structure described by NaBH4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 9-coordinate geometry to two equivalent 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 distorted single-bond geometry to two 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 card [CIF]
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.273
_cell_length_b   7.021
_cell_length_c   7.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.221
_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  0.252  0.511  1.0
  Na  Na1  1  0.750  0.748  0.489  1.0
  Na  Na2  1  0.750  0.752  0.989  1.0
  Na  Na3  1  0.250  0.248  0.011  1.0
  B  B4  1  0.250  0.923  0.773  1.0
  B  B5  1  0.750  0.077  0.227  1.0
  B  B6  1  0.750  0.423  0.727  1.0
  B  B7  1  0.250  0.577  0.273  1.0
  H  H8  1  0.515  0.509  0.681  1.0
  H  H9  1  0.015  0.491  0.319  1.0
  H  H10  1  0.485  0.009  0.819  1.0
  H  H11  1  0.985  0.991  0.181  1.0
  H  H12  1  0.485  0.491  0.319  1.0
  H  H13  1  0.985  0.509  0.681  1.0
  H  H14  1  0.515  0.991  0.181  1.0
  H  H15  1  0.015  0.009  0.819  1.0
  H  H16  1  0.250  0.737  0.336  1.0
  H  H17  1  0.750  0.263  0.664  1.0
  H  H18  1  0.750  0.237  0.164  1.0
  H  H19  1  0.250  0.763  0.836  1.0
  H  H20  1  0.750  0.090  0.390  1.0
  H  H21  1  0.250  0.910  0.610  1.0
  H  H22  1  0.250  0.590  0.110  1.0
  H  H23  1  0.750  0.410  0.890  1.0
[/CIF]
.
The material structure described by NaBH4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 9-coordinate geometry to two equivalent 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 distorted single-bond geometry to two 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 card [CIF]
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.273
_cell_length_b   7.021
_cell_length_c   7.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.221
_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  0.252  0.511  1.0
  Na  Na1  1  0.750  0.748  0.489  1.0
  Na  Na2  1  0.750  0.752  0.989  1.0
  Na  Na3  1  0.250  0.248  0.011  1.0
  B  B4  1  0.250  0.923  0.773  1.0
  B  B5  1  0.750  0.077  0.227  1.0
  B  B6  1  0.750  0.423  0.727  1.0
  B  B7  1  0.250  0.577  0.273  1.0
  H  H8  1  0.515  0.509  0.681  1.0
  H  H9  1  0.015  0.491  0.319  1.0
  H  H10  1  0.485  0.009  0.819  1.0
  H  H11  1  0.985  0.991  0.181  1.0
  H  H12  1  0.485  0.491  0.319  1.0
  H  H13  1  0.985  0.509  0.681  1.0
  H  H14  1  0.515  0.991  0.181  1.0
  H  H15  1  0.015  0.009  0.819  1.0
  H  H16  1  0.250  0.737  0.336  1.0
  H  H17  1  0.750  0.263  0.664  1.0
  H  H18  1  0.750  0.237  0.164  1.0
  H  H19  1  0.250  0.763  0.836  1.0
  H  H20  1  0.750  0.090  0.390  1.0
  H  H21  1  0.250  0.910  0.610  1.0
  H  H22  1  0.250  0.590  0.110  1.0
  H  H23  1  0.750  0.410  0.890  1.0
[/CIF]
.