The material structure described by Li4CO4 crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one C(1) and six equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one C(1), two equivalent O(2), and four equivalent O(1) atoms. C(1) is bonded in a tetrahedral geometry to one Li(1), three equivalent Li(2), one O(2), and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to six equivalent Li(2) and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.184
_cell_length_b   4.184
_cell_length_c   4.184
_cell_angle_alpha   91.625
_cell_angle_beta   91.625
_cell_angle_gamma   91.625
_symmetry_Int_Tables_number   1
_cell_volume   73.130
_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  0.768  0.768  0.768  1.0
  Li  Li1  1  0.794  0.225  0.225  1.0
  Li  Li2  1  0.225  0.225  0.794  1.0
  Li  Li3  1  0.225  0.794  0.225  1.0
  C  C4  1  0.481  0.481  0.481  1.0
  O  O5  1  0.679  0.679  0.290  1.0
  O  O6  1  0.275  0.275  0.275  1.0
  O  O7  1  0.290  0.679  0.679  1.0
  O  O8  1  0.679  0.290  0.679  1.0
[/CIF]
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The material structure described by Li4CO4 crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one C(1) and six equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one C(1), two equivalent O(2), and four equivalent O(1) atoms. C(1) is bonded in a tetrahedral geometry to one Li(1), three equivalent Li(2), one O(2), and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to six equivalent Li(2) and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.184
_cell_length_b   4.184
_cell_length_c   4.184
_cell_angle_alpha   91.625
_cell_angle_beta   91.625
_cell_angle_gamma   91.625
_symmetry_Int_Tables_number   1
_cell_volume   73.130
_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  0.768  0.768  0.768  1.0
  Li  Li1  1  0.794  0.225  0.225  1.0
  Li  Li2  1  0.225  0.225  0.794  1.0
  Li  Li3  1  0.225  0.794  0.225  1.0
  C  C4  1  0.481  0.481  0.481  1.0
  O  O5  1  0.679  0.679  0.290  1.0
  O  O6  1  0.275  0.275  0.275  1.0
  O  O7  1  0.290  0.679  0.679  1.0
  O  O8  1  0.679  0.290  0.679  1.0
[/CIF]
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