The material described by LiBH4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 7-coordinate geometry to two equivalent H(1), two equivalent H(3), and three equivalent H(2) 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 water-like geometry to one Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a 4-coordinate geometry to three equivalent Li(1) and one B(1) atom. In the third H site, H(3) is bonded in a T-shaped geometry to two equivalent Li(1) and one B(1) atom. is represented by the CIF file [CIF]
data_LiBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.338
_cell_length_b   6.620
_cell_length_c   6.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.623
_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
  Li  Li0  1  0.250  0.109  0.160  1.0
  Li  Li1  1  0.750  0.891  0.840  1.0
  Li  Li2  1  0.750  0.609  0.340  1.0
  Li  Li3  1  0.250  0.391  0.660  1.0
  B  B4  1  0.250  0.428  0.303  1.0
  B  B5  1  0.750  0.572  0.697  1.0
  B  B6  1  0.750  0.928  0.197  1.0
  B  B7  1  0.250  0.072  0.803  1.0
  H  H8  1  0.525  0.927  0.301  1.0
  H  H9  1  0.025  0.073  0.699  1.0
  H  H10  1  0.475  0.427  0.199  1.0
  H  H11  1  0.975  0.573  0.801  1.0
  H  H12  1  0.475  0.073  0.699  1.0
  H  H13  1  0.975  0.927  0.301  1.0
  H  H14  1  0.525  0.573  0.801  1.0
  H  H15  1  0.025  0.427  0.199  1.0
  H  H16  1  0.250  0.924  0.908  1.0
  H  H17  1  0.750  0.076  0.092  1.0
  H  H18  1  0.750  0.424  0.592  1.0
  H  H19  1  0.250  0.576  0.408  1.0
  H  H20  1  0.250  0.274  0.400  1.0
  H  H21  1  0.750  0.726  0.600  1.0
  H  H22  1  0.750  0.774  0.100  1.0
  H  H23  1  0.250  0.226  0.900  1.0
[/CIF]
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The material described by LiBH4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 7-coordinate geometry to two equivalent H(1), two equivalent H(3), and three equivalent H(2) 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 water-like geometry to one Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a 4-coordinate geometry to three equivalent Li(1) and one B(1) atom. In the third H site, H(3) is bonded in a T-shaped geometry to two equivalent Li(1) and one B(1) atom. is represented by the CIF file [CIF]
data_LiBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.338
_cell_length_b   6.620
_cell_length_c   6.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.623
_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
  Li  Li0  1  0.250  0.109  0.160  1.0
  Li  Li1  1  0.750  0.891  0.840  1.0
  Li  Li2  1  0.750  0.609  0.340  1.0
  Li  Li3  1  0.250  0.391  0.660  1.0
  B  B4  1  0.250  0.428  0.303  1.0
  B  B5  1  0.750  0.572  0.697  1.0
  B  B6  1  0.750  0.928  0.197  1.0
  B  B7  1  0.250  0.072  0.803  1.0
  H  H8  1  0.525  0.927  0.301  1.0
  H  H9  1  0.025  0.073  0.699  1.0
  H  H10  1  0.475  0.427  0.199  1.0
  H  H11  1  0.975  0.573  0.801  1.0
  H  H12  1  0.475  0.073  0.699  1.0
  H  H13  1  0.975  0.927  0.301  1.0
  H  H14  1  0.525  0.573  0.801  1.0
  H  H15  1  0.025  0.427  0.199  1.0
  H  H16  1  0.250  0.924  0.908  1.0
  H  H17  1  0.750  0.076  0.092  1.0
  H  H18  1  0.750  0.424  0.592  1.0
  H  H19  1  0.250  0.576  0.408  1.0
  H  H20  1  0.250  0.274  0.400  1.0
  H  H21  1  0.750  0.726  0.600  1.0
  H  H22  1  0.750  0.774  0.100  1.0
  H  H23  1  0.250  0.226  0.900  1.0
[/CIF]
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