The material structure described by Li3BH6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form distorted LiH6 pentagonal pyramids that share  a cornercorner with one B(1)H6 octahedra,  a cornercorner with one B(2)H6 octahedra, corners with four equivalent Li(1)H6 pentagonal pyramids,  an edgeedge with one B(1)H6 octahedra,  an edgeedge with one B(2)H6 octahedra, and edges with four equivalent Li(1)H6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 22-34°. There are two inequivalent B sites. In the first B site, B(1) is bonded to six equivalent H(1) atoms to form BH6 octahedra that share corners with six equivalent Li(1)H6 pentagonal pyramids and edges with six equivalent Li(1)H6 pentagonal pyramids. In the second B site, B(2) is bonded to six equivalent H(2) atoms to form BH6 octahedra that share corners with six equivalent Li(1)H6 pentagonal pyramids and edges with six equivalent Li(1)H6 pentagonal pyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Li(1) and one B(1) atom to form a mixture of corner and edge-sharing HLi3B trigonal pyramids. In the second H site, H(2) is bonded in a see-saw-like geometry to three equivalent Li(1) and one B(2) atom. is represented by the CIF file [CIF]
data_Li3BH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.183
_cell_length_b   5.183
_cell_length_c   5.183
_cell_angle_alpha   92.164
_cell_angle_beta   92.164
_cell_angle_gamma   92.164
_symmetry_Int_Tables_number   1
_cell_volume   138.911
_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  0.916  0.420  0.742  1.0
  Li  Li1  1  0.742  0.916  0.420  1.0
  Li  Li2  1  0.420  0.742  0.916  1.0
  Li  Li3  1  0.084  0.580  0.258  1.0
  Li  Li4  1  0.258  0.084  0.580  1.0
  Li  Li5  1  0.580  0.258  0.084  1.0
  B  B6  1  0.000  0.000  0.000  1.0
  B  B7  1  0.500  0.500  0.500  1.0
  H  H8  1  0.735  0.922  0.051  1.0
  H  H9  1  0.051  0.735  0.922  1.0
  H  H10  1  0.922  0.051  0.735  1.0
  H  H11  1  0.265  0.078  0.949  1.0
  H  H12  1  0.949  0.265  0.078  1.0
  H  H13  1  0.078  0.949  0.265  1.0
  H  H14  1  0.553  0.236  0.431  1.0
  H  H15  1  0.431  0.553  0.236  1.0
  H  H16  1  0.236  0.431  0.553  1.0
  H  H17  1  0.447  0.764  0.569  1.0
  H  H18  1  0.569  0.447  0.764  1.0
  H  H19  1  0.764  0.569  0.447  1.0
[/CIF]
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The material structure described by Li3BH6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form distorted LiH6 pentagonal pyramids that share  a cornercorner with one B(1)H6 octahedra,  a cornercorner with one B(2)H6 octahedra, corners with four equivalent Li(1)H6 pentagonal pyramids,  an edgeedge with one B(1)H6 octahedra,  an edgeedge with one B(2)H6 octahedra, and edges with four equivalent Li(1)H6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 22-34°. There are two inequivalent B sites. In the first B site, B(1) is bonded to six equivalent H(1) atoms to form BH6 octahedra that share corners with six equivalent Li(1)H6 pentagonal pyramids and edges with six equivalent Li(1)H6 pentagonal pyramids. In the second B site, B(2) is bonded to six equivalent H(2) atoms to form BH6 octahedra that share corners with six equivalent Li(1)H6 pentagonal pyramids and edges with six equivalent Li(1)H6 pentagonal pyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Li(1) and one B(1) atom to form a mixture of corner and edge-sharing HLi3B trigonal pyramids. In the second H site, H(2) is bonded in a see-saw-like geometry to three equivalent Li(1) and one B(2) atom. is represented by the CIF file [CIF]
data_Li3BH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.183
_cell_length_b   5.183
_cell_length_c   5.183
_cell_angle_alpha   92.164
_cell_angle_beta   92.164
_cell_angle_gamma   92.164
_symmetry_Int_Tables_number   1
_cell_volume   138.911
_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  0.916  0.420  0.742  1.0
  Li  Li1  1  0.742  0.916  0.420  1.0
  Li  Li2  1  0.420  0.742  0.916  1.0
  Li  Li3  1  0.084  0.580  0.258  1.0
  Li  Li4  1  0.258  0.084  0.580  1.0
  Li  Li5  1  0.580  0.258  0.084  1.0
  B  B6  1  0.000  0.000  0.000  1.0
  B  B7  1  0.500  0.500  0.500  1.0
  H  H8  1  0.735  0.922  0.051  1.0
  H  H9  1  0.051  0.735  0.922  1.0
  H  H10  1  0.922  0.051  0.735  1.0
  H  H11  1  0.265  0.078  0.949  1.0
  H  H12  1  0.949  0.265  0.078  1.0
  H  H13  1  0.078  0.949  0.265  1.0
  H  H14  1  0.553  0.236  0.431  1.0
  H  H15  1  0.431  0.553  0.236  1.0
  H  H16  1  0.236  0.431  0.553  1.0
  H  H17  1  0.447  0.764  0.569  1.0
  H  H18  1  0.569  0.447  0.764  1.0
  H  H19  1  0.764  0.569  0.447  1.0
[/CIF]
.