The compound described by Li4CO4 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share corners with four equivalent C(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. C(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CO4 tetrahedra that share corners with four equivalent Li(1)O4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one C(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), two equivalent Li(3), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Li(4), and one C(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(4), and one C(1) atom. is represented by the CIF card [CIF]
data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.773
_cell_length_b   4.654
_cell_length_c   7.272
_cell_angle_alpha   52.240
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.446
_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  0.694  0.342  0.054  1.0
  Li  Li1  1  0.927  0.556  0.375  1.0
  Li  Li2  1  0.512  0.742  0.687  1.0
  Li  Li3  1  0.306  0.342  0.554  1.0
  Li  Li4  1  0.103  0.944  0.017  1.0
  Li  Li5  1  0.488  0.742  0.187  1.0
  Li  Li6  1  0.073  0.556  0.875  1.0
  Li  Li7  1  0.897  0.944  0.517  1.0
  C  C8  1  0.785  0.147  0.754  1.0
  C  C9  1  0.215  0.147  0.254  1.0
  O  O10  1  0.789  0.455  0.749  1.0
  O  O11  1  0.650  0.222  0.563  1.0
  O  O12  1  0.708  0.836  0.967  1.0
  O  O13  1  0.350  0.222  0.063  1.0
  O  O14  1  0.292  0.836  0.467  1.0
  O  O15  1  0.019  0.080  0.715  1.0
  O  O16  1  0.211  0.455  0.249  1.0
  O  O17  1  0.981  0.080  0.215  1.0
[/CIF]
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The compound described by Li4CO4 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share corners with four equivalent C(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. C(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CO4 tetrahedra that share corners with four equivalent Li(1)O4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one C(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), two equivalent Li(3), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Li(4), and one C(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(4), and one C(1) atom. is represented by the CIF card [CIF]
data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.773
_cell_length_b   4.654
_cell_length_c   7.272
_cell_angle_alpha   52.240
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.446
_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  0.694  0.342  0.054  1.0
  Li  Li1  1  0.927  0.556  0.375  1.0
  Li  Li2  1  0.512  0.742  0.687  1.0
  Li  Li3  1  0.306  0.342  0.554  1.0
  Li  Li4  1  0.103  0.944  0.017  1.0
  Li  Li5  1  0.488  0.742  0.187  1.0
  Li  Li6  1  0.073  0.556  0.875  1.0
  Li  Li7  1  0.897  0.944  0.517  1.0
  C  C8  1  0.785  0.147  0.754  1.0
  C  C9  1  0.215  0.147  0.254  1.0
  O  O10  1  0.789  0.455  0.749  1.0
  O  O11  1  0.650  0.222  0.563  1.0
  O  O12  1  0.708  0.836  0.967  1.0
  O  O13  1  0.350  0.222  0.063  1.0
  O  O14  1  0.292  0.836  0.467  1.0
  O  O15  1  0.019  0.080  0.715  1.0
  O  O16  1  0.211  0.455  0.249  1.0
  O  O17  1  0.981  0.080  0.215  1.0
[/CIF]
.