The crystal structure described by Li3BH6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one H(12), one H(2), and one H(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one B(1), one H(1), one H(12), and one H(7) atom. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one H(11), one H(12), and one H(6) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one H(12), one H(4), and one H(5) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one H(1), one H(10), one H(2), and one H(5) atom. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one H(1), one H(12), one H(4), and one H(9) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one Li(2), one H(2), and one H(4) atom. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(10), one H(3), one H(5), and one H(9) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one Li(6) atom. In the second H site, H(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(5), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one B(2) atom. In the fourth H site, H(4) is bonded in a distorted T-shaped geometry to one Li(4), one Li(6), and one B(1) atom. In the fifth H site, H(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Li(5), and one B(2) atom. In the sixth H site, H(6) is bonded in an L-shaped geometry to one Li(3) and one H(8) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one Li(2) and one H(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one H(6) atom. In the ninth H site, H(9) is bonded in a distorted bent 150 degrees geometry to one Li(6) and one B(2) atom. In the tenth H site, H(10) is bonded in a 2-coordinate geometry to one Li(5) and one B(2) atom. In the eleventh H site, H(11) is bonded in a distorted L-shaped geometry to one Li(3) and one H(7) atom. In the twelfth H site, H(12) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Li(6) atom. is represented by the CIF file [CIF]
data_Li3BH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.613
_cell_length_b   6.361
_cell_length_c   5.069
_cell_angle_alpha   86.483
_cell_angle_beta   86.178
_cell_angle_gamma   99.644
_symmetry_Int_Tables_number   1
_cell_volume   177.538
_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  0.272  0.624  1.0
  Li  Li1  1  0.411  0.663  0.587  1.0
  Li  Li2  1  0.285  0.446  0.085  1.0
  Li  Li3  1  0.785  0.501  0.954  1.0
  Li  Li4  1  0.514  0.102  0.294  1.0
  Li  Li5  1  0.967  0.750  0.513  1.0
  B  B6  1  0.670  0.452  0.435  1.0
  B  B7  1  0.884  0.028  0.044  1.0
  H  H8  1  0.286  0.895  0.479  1.0
  H  H9  1  0.687  0.268  0.526  1.0
  H  H10  1  0.042  0.124  0.170  1.0
  H  H11  1  0.878  0.511  0.308  1.0
  H  H12  1  0.768  0.154  0.939  1.0
  H  H13  1  0.425  0.248  0.817  1.0
  H  H14  1  0.308  0.797  0.960  1.0
  H  H15  1  0.329  0.156  0.884  1.0
  H  H16  1  0.976  0.931  0.871  1.0
  H  H17  1  0.744  0.897  0.194  1.0
  H  H18  1  0.424  0.789  0.025  1.0
  H  H19  1  0.113  0.517  0.793  1.0
[/CIF]
.
The crystal structure described by Li3BH6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one H(12), one H(2), and one H(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one B(1), one H(1), one H(12), and one H(7) atom. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one H(11), one H(12), and one H(6) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one H(12), one H(4), and one H(5) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one H(1), one H(10), one H(2), and one H(5) atom. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one H(1), one H(12), one H(4), and one H(9) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one Li(2), one H(2), and one H(4) atom. In the second B site, B(2) is bonded in a tetrahedral geometry to one H(10), one H(3), one H(5), and one H(9) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one Li(6) atom. In the second H site, H(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(5), and one B(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one B(2) atom. In the fourth H site, H(4) is bonded in a distorted T-shaped geometry to one Li(4), one Li(6), and one B(1) atom. In the fifth H site, H(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Li(5), and one B(2) atom. In the sixth H site, H(6) is bonded in an L-shaped geometry to one Li(3) and one H(8) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one Li(2) and one H(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one H(6) atom. In the ninth H site, H(9) is bonded in a distorted bent 150 degrees geometry to one Li(6) and one B(2) atom. In the tenth H site, H(10) is bonded in a 2-coordinate geometry to one Li(5) and one B(2) atom. In the eleventh H site, H(11) is bonded in a distorted L-shaped geometry to one Li(3) and one H(7) atom. In the twelfth H site, H(12) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Li(6) atom. is represented by the CIF file [CIF]
data_Li3BH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.613
_cell_length_b   6.361
_cell_length_c   5.069
_cell_angle_alpha   86.483
_cell_angle_beta   86.178
_cell_angle_gamma   99.644
_symmetry_Int_Tables_number   1
_cell_volume   177.538
_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  0.272  0.624  1.0
  Li  Li1  1  0.411  0.663  0.587  1.0
  Li  Li2  1  0.285  0.446  0.085  1.0
  Li  Li3  1  0.785  0.501  0.954  1.0
  Li  Li4  1  0.514  0.102  0.294  1.0
  Li  Li5  1  0.967  0.750  0.513  1.0
  B  B6  1  0.670  0.452  0.435  1.0
  B  B7  1  0.884  0.028  0.044  1.0
  H  H8  1  0.286  0.895  0.479  1.0
  H  H9  1  0.687  0.268  0.526  1.0
  H  H10  1  0.042  0.124  0.170  1.0
  H  H11  1  0.878  0.511  0.308  1.0
  H  H12  1  0.768  0.154  0.939  1.0
  H  H13  1  0.425  0.248  0.817  1.0
  H  H14  1  0.308  0.797  0.960  1.0
  H  H15  1  0.329  0.156  0.884  1.0
  H  H16  1  0.976  0.931  0.871  1.0
  H  H17  1  0.744  0.897  0.194  1.0
  H  H18  1  0.424  0.789  0.025  1.0
  H  H19  1  0.113  0.517  0.793  1.0
[/CIF]
.