The material described by Li1Mo6Se8 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a linear geometry to two equivalent Se(1) atoms. Mo(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_Li(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.792
_cell_length_b   6.792
_cell_length_c   6.792
_cell_angle_alpha   91.357
_cell_angle_beta   91.357
_cell_angle_gamma   91.357
_symmetry_Int_Tables_number   1
_cell_volume   313.053
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.768  0.583  0.449  1.0
  Mo  Mo2  1  0.449  0.768  0.583  1.0
  Mo  Mo3  1  0.583  0.449  0.768  1.0
  Mo  Mo4  1  0.232  0.417  0.551  1.0
  Mo  Mo5  1  0.551  0.232  0.417  1.0
  Mo  Mo6  1  0.417  0.551  0.232  1.0
  Se  Se7  1  0.776  0.776  0.776  1.0
  Se  Se8  1  0.224  0.224  0.224  1.0
  Se  Se9  1  0.256  0.619  0.874  1.0
  Se  Se10  1  0.874  0.256  0.619  1.0
  Se  Se11  1  0.619  0.874  0.256  1.0
  Se  Se12  1  0.744  0.381  0.126  1.0
  Se  Se13  1  0.126  0.744  0.381  1.0
  Se  Se14  1  0.381  0.126  0.744  1.0
[/CIF]
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The material described by Li1Mo6Se8 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a linear geometry to two equivalent Se(1) atoms. Mo(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_Li(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.792
_cell_length_b   6.792
_cell_length_c   6.792
_cell_angle_alpha   91.357
_cell_angle_beta   91.357
_cell_angle_gamma   91.357
_symmetry_Int_Tables_number   1
_cell_volume   313.053
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.768  0.583  0.449  1.0
  Mo  Mo2  1  0.449  0.768  0.583  1.0
  Mo  Mo3  1  0.583  0.449  0.768  1.0
  Mo  Mo4  1  0.232  0.417  0.551  1.0
  Mo  Mo5  1  0.551  0.232  0.417  1.0
  Mo  Mo6  1  0.417  0.551  0.232  1.0
  Se  Se7  1  0.776  0.776  0.776  1.0
  Se  Se8  1  0.224  0.224  0.224  1.0
  Se  Se9  1  0.256  0.619  0.874  1.0
  Se  Se10  1  0.874  0.256  0.619  1.0
  Se  Se11  1  0.619  0.874  0.256  1.0
  Se  Se12  1  0.744  0.381  0.126  1.0
  Se  Se13  1  0.126  0.744  0.381  1.0
  Se  Se14  1  0.381  0.126  0.744  1.0
[/CIF]
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