The material structure described by LiB6Si is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a 11-coordinate geometry to one B(3), two equivalent B(1), two equivalent B(2), four equivalent B(4), and two equivalent Si(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Li(1), one B(1), one B(2), one B(3), two equivalent B(4), and one Si(1) atom. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(3), two equivalent B(1), two equivalent B(4), and one Si(1) atom. In the third B site, B(3) is bonded in a 7-coordinate geometry to one Li(1), one B(2), two equivalent B(1), two equivalent B(4), and one Si(1) atom. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(2), one B(3), two equivalent B(1), and two equivalent B(4) atoms. Si(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), one B(2), one B(3), and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiSiB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.278
_cell_length_b   6.278
_cell_length_c   8.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.864
_symmetry_Int_Tables_number   1
_cell_volume   281.677
_cell_formula_units_Z   4
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  0.326  0.674  0.660  1.0
  Li  Li1  1  0.826  0.174  0.840  1.0
  Li  Li2  1  0.174  0.826  0.160  1.0
  Li  Li3  1  0.674  0.326  0.340  1.0
  Si  Si4  1  0.666  0.334  0.620  1.0
  Si  Si5  1  0.166  0.834  0.880  1.0
  Si  Si6  1  0.834  0.166  0.120  1.0
  Si  Si7  1  0.334  0.666  0.380  1.0
  B  B8  1  0.314  0.155  0.532  1.0
  B  B9  1  0.845  0.686  0.532  1.0
  B  B10  1  0.848  0.152  0.556  1.0
  B  B11  1  0.101  0.899  0.651  1.0
  B  B12  1  0.120  0.199  0.666  1.0
  B  B13  1  0.801  0.880  0.666  1.0
  B  B14  1  0.301  0.380  0.834  1.0
  B  B15  1  0.620  0.699  0.834  1.0
  B  B16  1  0.601  0.399  0.849  1.0
  B  B17  1  0.348  0.652  0.944  1.0
  B  B18  1  0.345  0.186  0.968  1.0
  B  B19  1  0.814  0.655  0.968  1.0
  B  B20  1  0.186  0.345  0.032  1.0
  B  B21  1  0.655  0.814  0.032  1.0
  B  B22  1  0.652  0.348  0.056  1.0
  B  B23  1  0.399  0.601  0.151  1.0
  B  B24  1  0.380  0.301  0.166  1.0
  B  B25  1  0.699  0.620  0.166  1.0
  B  B26  1  0.199  0.120  0.334  1.0
  B  B27  1  0.880  0.801  0.334  1.0
  B  B28  1  0.899  0.101  0.349  1.0
  B  B29  1  0.152  0.848  0.444  1.0
  B  B30  1  0.155  0.314  0.468  1.0
  B  B31  1  0.686  0.845  0.468  1.0
[/CIF]
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The material structure described by LiB6Si is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a 11-coordinate geometry to one B(3), two equivalent B(1), two equivalent B(2), four equivalent B(4), and two equivalent Si(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Li(1), one B(1), one B(2), one B(3), two equivalent B(4), and one Si(1) atom. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(3), two equivalent B(1), two equivalent B(4), and one Si(1) atom. In the third B site, B(3) is bonded in a 7-coordinate geometry to one Li(1), one B(2), two equivalent B(1), two equivalent B(4), and one Si(1) atom. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(2), one B(3), two equivalent B(1), and two equivalent B(4) atoms. Si(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), one B(2), one B(3), and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiSiB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.278
_cell_length_b   6.278
_cell_length_c   8.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.864
_symmetry_Int_Tables_number   1
_cell_volume   281.677
_cell_formula_units_Z   4
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  0.326  0.674  0.660  1.0
  Li  Li1  1  0.826  0.174  0.840  1.0
  Li  Li2  1  0.174  0.826  0.160  1.0
  Li  Li3  1  0.674  0.326  0.340  1.0
  Si  Si4  1  0.666  0.334  0.620  1.0
  Si  Si5  1  0.166  0.834  0.880  1.0
  Si  Si6  1  0.834  0.166  0.120  1.0
  Si  Si7  1  0.334  0.666  0.380  1.0
  B  B8  1  0.314  0.155  0.532  1.0
  B  B9  1  0.845  0.686  0.532  1.0
  B  B10  1  0.848  0.152  0.556  1.0
  B  B11  1  0.101  0.899  0.651  1.0
  B  B12  1  0.120  0.199  0.666  1.0
  B  B13  1  0.801  0.880  0.666  1.0
  B  B14  1  0.301  0.380  0.834  1.0
  B  B15  1  0.620  0.699  0.834  1.0
  B  B16  1  0.601  0.399  0.849  1.0
  B  B17  1  0.348  0.652  0.944  1.0
  B  B18  1  0.345  0.186  0.968  1.0
  B  B19  1  0.814  0.655  0.968  1.0
  B  B20  1  0.186  0.345  0.032  1.0
  B  B21  1  0.655  0.814  0.032  1.0
  B  B22  1  0.652  0.348  0.056  1.0
  B  B23  1  0.399  0.601  0.151  1.0
  B  B24  1  0.380  0.301  0.166  1.0
  B  B25  1  0.699  0.620  0.166  1.0
  B  B26  1  0.199  0.120  0.334  1.0
  B  B27  1  0.880  0.801  0.334  1.0
  B  B28  1  0.899  0.101  0.349  1.0
  B  B29  1  0.152  0.848  0.444  1.0
  B  B30  1  0.155  0.314  0.468  1.0
  B  B31  1  0.686  0.845  0.468  1.0
[/CIF]
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