The material structure described by Li3BH6 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 8-coordinate geometry to one B(2), three equivalent H(1), and four equivalent H(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in an octahedral geometry to six equivalent H(1) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to six equivalent Li(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to three equivalent Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted see-saw-like geometry to four equivalent Li(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3BH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.362
_cell_length_b   5.362
_cell_length_c   5.362
_cell_angle_alpha   94.384
_cell_angle_beta   94.384
_cell_angle_gamma   94.384
_symmetry_Int_Tables_number   1
_cell_volume   152.757
_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  0.268  0.506  0.073  1.0
  Li  Li1  1  0.073  0.268  0.506  1.0
  Li  Li2  1  0.506  0.073  0.268  1.0
  Li  Li3  1  0.732  0.494  0.927  1.0
  Li  Li4  1  0.927  0.732  0.494  1.0
  Li  Li5  1  0.494  0.927  0.732  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  0.785  0.894  0.048  1.0
  H  H9  1  0.048  0.785  0.894  1.0
  H  H10  1  0.894  0.048  0.785  1.0
  H  H11  1  0.215  0.106  0.952  1.0
  H  H12  1  0.952  0.215  0.106  1.0
  H  H13  1  0.106  0.952  0.215  1.0
  H  H14  1  0.458  0.240  0.940  1.0
  H  H15  1  0.940  0.458  0.240  1.0
  H  H16  1  0.240  0.940  0.458  1.0
  H  H17  1  0.542  0.760  0.060  1.0
  H  H18  1  0.060  0.542  0.760  1.0
  H  H19  1  0.760  0.060  0.542  1.0
[/CIF]
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The material structure described by Li3BH6 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 8-coordinate geometry to one B(2), three equivalent H(1), and four equivalent H(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in an octahedral geometry to six equivalent H(1) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to six equivalent Li(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to three equivalent Li(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted see-saw-like geometry to four equivalent Li(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3BH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.362
_cell_length_b   5.362
_cell_length_c   5.362
_cell_angle_alpha   94.384
_cell_angle_beta   94.384
_cell_angle_gamma   94.384
_symmetry_Int_Tables_number   1
_cell_volume   152.757
_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  0.268  0.506  0.073  1.0
  Li  Li1  1  0.073  0.268  0.506  1.0
  Li  Li2  1  0.506  0.073  0.268  1.0
  Li  Li3  1  0.732  0.494  0.927  1.0
  Li  Li4  1  0.927  0.732  0.494  1.0
  Li  Li5  1  0.494  0.927  0.732  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  0.785  0.894  0.048  1.0
  H  H9  1  0.048  0.785  0.894  1.0
  H  H10  1  0.894  0.048  0.785  1.0
  H  H11  1  0.215  0.106  0.952  1.0
  H  H12  1  0.952  0.215  0.106  1.0
  H  H13  1  0.106  0.952  0.215  1.0
  H  H14  1  0.458  0.240  0.940  1.0
  H  H15  1  0.940  0.458  0.240  1.0
  H  H16  1  0.240  0.940  0.458  1.0
  H  H17  1  0.542  0.760  0.060  1.0
  H  H18  1  0.060  0.542  0.760  1.0
  H  H19  1  0.760  0.060  0.542  1.0
[/CIF]
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