The compound described by LiBH4 crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to one H(1) and six equivalent H(2) atoms to form LiH7 hexagonal pyramids that share corners with six equivalent Li(1)H7 hexagonal pyramids,  a cornercorner with one B(1)H4 tetrahedra, and edges with three equivalent B(1)H4 tetrahedra. B(1) is bonded to one H(1) and three equivalent H(2) atoms to form BH4 tetrahedra that share  a cornercorner with one Li(1)H7 hexagonal pyramid and edges with three equivalent Li(1)H7 hexagonal pyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.203
_cell_length_b   4.203
_cell_length_c   7.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   113.505
_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  0.667  0.333  0.614  1.0
  Li  Li1  1  0.333  0.667  0.114  1.0
  B  B2  1  0.667  0.333  0.036  1.0
  B  B3  1  0.333  0.667  0.536  1.0
  H  H4  1  0.667  0.333  0.871  1.0
  H  H5  1  0.333  0.667  0.371  1.0
  H  H6  1  0.825  0.175  0.091  1.0
  H  H7  1  0.825  0.650  0.091  1.0
  H  H8  1  0.350  0.175  0.091  1.0
  H  H9  1  0.175  0.825  0.591  1.0
  H  H10  1  0.175  0.350  0.591  1.0
  H  H11  1  0.650  0.825  0.591  1.0
[/CIF]
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The compound described by LiBH4 crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to one H(1) and six equivalent H(2) atoms to form LiH7 hexagonal pyramids that share corners with six equivalent Li(1)H7 hexagonal pyramids,  a cornercorner with one B(1)H4 tetrahedra, and edges with three equivalent B(1)H4 tetrahedra. B(1) is bonded to one H(1) and three equivalent H(2) atoms to form BH4 tetrahedra that share  a cornercorner with one Li(1)H7 hexagonal pyramid and edges with three equivalent Li(1)H7 hexagonal pyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.203
_cell_length_b   4.203
_cell_length_c   7.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   113.505
_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  0.667  0.333  0.614  1.0
  Li  Li1  1  0.333  0.667  0.114  1.0
  B  B2  1  0.667  0.333  0.036  1.0
  B  B3  1  0.333  0.667  0.536  1.0
  H  H4  1  0.667  0.333  0.871  1.0
  H  H5  1  0.333  0.667  0.371  1.0
  H  H6  1  0.825  0.175  0.091  1.0
  H  H7  1  0.825  0.650  0.091  1.0
  H  H8  1  0.350  0.175  0.091  1.0
  H  H9  1  0.175  0.825  0.591  1.0
  H  H10  1  0.175  0.350  0.591  1.0
  H  H11  1  0.650  0.825  0.591  1.0
[/CIF]
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