The material structure described by LiB6C crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 12-coordinate geometry to two equivalent B(1), two equivalent B(4), two equivalent B(5), four equivalent B(2), and two equivalent C(1) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to two equivalent Li(1), two equivalent B(2), two equivalent B(4), and one C(1) atom. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(1), one B(3), one B(4), one B(5), and two equivalent B(2) atoms. In the third B site, B(3) is bonded in a distorted single-bond geometry to two equivalent B(2), two equivalent B(5), and one C(1) atom. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. C(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one B(1), one B(3), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiB6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.692
_cell_length_b   5.301
_cell_length_c   5.301
_cell_angle_alpha   115.743
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.751
_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  0.500  0.526  0.113  1.0
  Li  Li1  1  0.500  0.113  0.526  1.0
  B  B2  1  0.817  0.258  0.258  1.0
  B  B3  1  0.694  0.902  0.098  1.0
  B  B4  1  0.694  0.098  0.902  1.0
  B  B5  1  0.183  0.743  0.743  1.0
  B  B6  1  0.000  0.333  0.994  1.0
  B  B7  1  0.306  0.098  0.902  1.0
  B  B8  1  0.000  0.008  0.669  1.0
  B  B9  1  0.000  0.994  0.333  1.0
  B  B10  1  0.306  0.902  0.098  1.0
  B  B11  1  0.183  0.258  0.258  1.0
  B  B12  1  0.000  0.669  0.008  1.0
  B  B13  1  0.817  0.743  0.743  1.0
  C  C14  1  0.646  0.502  0.502  1.0
  C  C15  1  0.354  0.502  0.502  1.0
[/CIF]
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The material structure described by LiB6C crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 12-coordinate geometry to two equivalent B(1), two equivalent B(4), two equivalent B(5), four equivalent B(2), and two equivalent C(1) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to two equivalent Li(1), two equivalent B(2), two equivalent B(4), and one C(1) atom. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(1), one B(3), one B(4), one B(5), and two equivalent B(2) atoms. In the third B site, B(3) is bonded in a distorted single-bond geometry to two equivalent B(2), two equivalent B(5), and one C(1) atom. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. C(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one B(1), one B(3), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiB6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.692
_cell_length_b   5.301
_cell_length_c   5.301
_cell_angle_alpha   115.743
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.751
_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  0.500  0.526  0.113  1.0
  Li  Li1  1  0.500  0.113  0.526  1.0
  B  B2  1  0.817  0.258  0.258  1.0
  B  B3  1  0.694  0.902  0.098  1.0
  B  B4  1  0.694  0.098  0.902  1.0
  B  B5  1  0.183  0.743  0.743  1.0
  B  B6  1  0.000  0.333  0.994  1.0
  B  B7  1  0.306  0.098  0.902  1.0
  B  B8  1  0.000  0.008  0.669  1.0
  B  B9  1  0.000  0.994  0.333  1.0
  B  B10  1  0.306  0.902  0.098  1.0
  B  B11  1  0.183  0.258  0.258  1.0
  B  B12  1  0.000  0.669  0.008  1.0
  B  B13  1  0.817  0.743  0.743  1.0
  C  C14  1  0.646  0.502  0.502  1.0
  C  C15  1  0.354  0.502  0.502  1.0
[/CIF]
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