The compound described by LiBH4 is Zircon-like structured and crystallizes in the orthorhombic Ama2 space group. Li(1) is bonded in a 8-coordinate geometry to two equivalent H(2), two 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 3-coordinate geometry to two equivalent Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one B(1) atom. In the third H site, H(3) is bonded in a distorted trigonal non-coplanar 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   3.964
_cell_length_b   3.964
_cell_length_c   6.395
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.539
_symmetry_Int_Tables_number   1
_cell_volume   100.465
_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
  Li  Li0  1  0.005  0.005  0.500  1.0
  Li  Li1  1  0.005  0.005  0.000  1.0
  B  B2  1  0.515  0.981  0.750  1.0
  B  B3  1  0.981  0.515  0.250  1.0
  H  H4  1  0.527  0.163  0.595  1.0
  H  H5  1  0.163  0.527  0.405  1.0
  H  H6  1  0.527  0.163  0.905  1.0
  H  H7  1  0.163  0.527  0.095  1.0
  H  H8  1  0.739  0.773  0.750  1.0
  H  H9  1  0.773  0.739  0.250  1.0
  H  H10  1  0.256  0.811  0.750  1.0
  H  H11  1  0.811  0.256  0.250  1.0
[/CIF]
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The compound described by LiBH4 is Zircon-like structured and crystallizes in the orthorhombic Ama2 space group. Li(1) is bonded in a 8-coordinate geometry to two equivalent H(2), two 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 3-coordinate geometry to two equivalent Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one B(1) atom. In the third H site, H(3) is bonded in a distorted trigonal non-coplanar 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   3.964
_cell_length_b   3.964
_cell_length_c   6.395
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.539
_symmetry_Int_Tables_number   1
_cell_volume   100.465
_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
  Li  Li0  1  0.005  0.005  0.500  1.0
  Li  Li1  1  0.005  0.005  0.000  1.0
  B  B2  1  0.515  0.981  0.750  1.0
  B  B3  1  0.981  0.515  0.250  1.0
  H  H4  1  0.527  0.163  0.595  1.0
  H  H5  1  0.163  0.527  0.405  1.0
  H  H6  1  0.527  0.163  0.905  1.0
  H  H7  1  0.163  0.527  0.095  1.0
  H  H8  1  0.739  0.773  0.750  1.0
  H  H9  1  0.773  0.739  0.250  1.0
  H  H10  1  0.256  0.811  0.750  1.0
  H  H11  1  0.811  0.256  0.250  1.0
[/CIF]
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