The compound described by NaBH4 crystallizes in the monoclinic Pm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one H(4), two equivalent H(1), two equivalent H(2), and two equivalent H(5) atoms. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one H(4), two equivalent H(1), two equivalent H(2), two equivalent H(3), and two equivalent H(6) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one H(3), one H(4), and two equivalent H(2) atoms. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(5), one H(6), and two equivalent H(1) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one B(2) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to two equivalent Na(2) and one B(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one B(1) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one B(2) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to two equivalent Na(2) and one B(2) atom. is represented by the CIF file [CIF]
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.398
_cell_length_b   4.663
_cell_length_c   7.631
_cell_angle_alpha   79.217
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   153.720
_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
  Na  Na0  1  0.000  0.846  0.078  1.0
  Na  Na1  1  0.000  0.032  0.587  1.0
  B  B2  1  0.000  0.613  0.402  1.0
  B  B3  1  0.500  0.933  0.849  1.0
  H  H4  1  0.279  0.775  0.841  1.0
  H  H5  1  0.721  0.775  0.841  1.0
  H  H6  1  0.770  0.760  0.361  1.0
  H  H7  1  0.230  0.760  0.361  1.0
  H  H8  1  0.000  0.527  0.563  1.0
  H  H9  1  0.000  0.407  0.321  1.0
  H  H10  1  0.500  0.028  0.989  1.0
  H  H11  1  0.500  0.142  0.724  1.0
[/CIF]
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The compound described by NaBH4 crystallizes in the monoclinic Pm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one H(4), two equivalent H(1), two equivalent H(2), and two equivalent H(5) atoms. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one H(4), two equivalent H(1), two equivalent H(2), two equivalent H(3), and two equivalent H(6) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one H(3), one H(4), and two equivalent H(2) atoms. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(5), one H(6), and two equivalent H(1) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one B(2) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to two equivalent Na(2) and one B(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one B(1) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one B(2) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to two equivalent Na(2) and one B(2) atom. is represented by the CIF file [CIF]
data_NaBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.398
_cell_length_b   4.663
_cell_length_c   7.631
_cell_angle_alpha   79.217
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   153.720
_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
  Na  Na0  1  0.000  0.846  0.078  1.0
  Na  Na1  1  0.000  0.032  0.587  1.0
  B  B2  1  0.000  0.613  0.402  1.0
  B  B3  1  0.500  0.933  0.849  1.0
  H  H4  1  0.279  0.775  0.841  1.0
  H  H5  1  0.721  0.775  0.841  1.0
  H  H6  1  0.770  0.760  0.361  1.0
  H  H7  1  0.230  0.760  0.361  1.0
  H  H8  1  0.000  0.527  0.563  1.0
  H  H9  1  0.000  0.407  0.321  1.0
  H  H10  1  0.500  0.028  0.989  1.0
  H  H11  1  0.500  0.142  0.724  1.0
[/CIF]
.