The structure described by Li4CO4 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. C(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Li(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), four equivalent Li(1), and one C(1) atom to form distorted corner-sharing OLi6C pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.884
_cell_length_b   5.076
_cell_length_c   5.890
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   146.026
_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  0.590  0.431  0.300  1.0
  Li  Li1  1  0.090  0.569  0.800  1.0
  Li  Li2  1  0.590  0.431  0.700  1.0
  Li  Li3  1  0.975  0.083  0.000  1.0
  Li  Li4  1  0.966  0.905  0.500  1.0
  Li  Li5  1  0.466  0.095  0.000  1.0
  Li  Li6  1  0.475  0.917  0.500  1.0
  Li  Li7  1  0.090  0.569  0.200  1.0
  C  C8  1  0.658  0.690  0.000  1.0
  C  C9  1  0.158  0.310  0.500  1.0
  O  O10  1  0.762  0.818  0.803  1.0
  O  O11  1  0.376  0.691  0.000  1.0
  O  O12  1  0.262  0.182  0.303  1.0
  O  O13  1  0.263  0.579  0.500  1.0
  O  O14  1  0.762  0.818  0.197  1.0
  O  O15  1  0.763  0.421  0.000  1.0
  O  O16  1  0.262  0.182  0.697  1.0
  O  O17  1  0.876  0.309  0.500  1.0
[/CIF]
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The structure described by Li4CO4 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. C(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Li(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), four equivalent Li(1), and one C(1) atom to form distorted corner-sharing OLi6C pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.884
_cell_length_b   5.076
_cell_length_c   5.890
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   146.026
_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  0.590  0.431  0.300  1.0
  Li  Li1  1  0.090  0.569  0.800  1.0
  Li  Li2  1  0.590  0.431  0.700  1.0
  Li  Li3  1  0.975  0.083  0.000  1.0
  Li  Li4  1  0.966  0.905  0.500  1.0
  Li  Li5  1  0.466  0.095  0.000  1.0
  Li  Li6  1  0.475  0.917  0.500  1.0
  Li  Li7  1  0.090  0.569  0.200  1.0
  C  C8  1  0.658  0.690  0.000  1.0
  C  C9  1  0.158  0.310  0.500  1.0
  O  O10  1  0.762  0.818  0.803  1.0
  O  O11  1  0.376  0.691  0.000  1.0
  O  O12  1  0.262  0.182  0.303  1.0
  O  O13  1  0.263  0.579  0.500  1.0
  O  O14  1  0.762  0.818  0.197  1.0
  O  O15  1  0.763  0.421  0.000  1.0
  O  O16  1  0.262  0.182  0.697  1.0
  O  O17  1  0.876  0.309  0.500  1.0
[/CIF]
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