The structure described by Li4CO4 is Matlockite-like structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra and corners with four equivalent C(1)O4 tetrahedra. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. C(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CO4 tetrahedra that share corners with eight equivalent Li(2)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two 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   4.567
_cell_length_b   4.567
_cell_length_c   4.642
_cell_angle_alpha   64.288
_cell_angle_beta   64.288
_cell_angle_gamma   92.583
_symmetry_Int_Tables_number   1
_cell_volume   75.299
_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  0.168  0.168  0.845  1.0
  Li  Li1  1  0.590  0.125  0.112  1.0
  Li  Li2  1  0.563  0.563  0.254  1.0
  Li  Li3  1  0.125  0.590  0.112  1.0
  C  C4  1  0.871  0.871  0.598  1.0
  O  O5  1  0.828  0.828  0.335  1.0
  O  O6  1  0.159  0.159  0.410  1.0
  O  O7  1  0.925  0.573  0.828  1.0
  O  O8  1  0.573  0.925  0.828  1.0
[/CIF]
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The structure described by Li4CO4 is Matlockite-like structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra and corners with four equivalent C(1)O4 tetrahedra. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. C(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CO4 tetrahedra that share corners with eight equivalent Li(2)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), and one C(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two 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   4.567
_cell_length_b   4.567
_cell_length_c   4.642
_cell_angle_alpha   64.288
_cell_angle_beta   64.288
_cell_angle_gamma   92.583
_symmetry_Int_Tables_number   1
_cell_volume   75.299
_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  0.168  0.168  0.845  1.0
  Li  Li1  1  0.590  0.125  0.112  1.0
  Li  Li2  1  0.563  0.563  0.254  1.0
  Li  Li3  1  0.125  0.590  0.112  1.0
  C  C4  1  0.871  0.871  0.598  1.0
  O  O5  1  0.828  0.828  0.335  1.0
  O  O6  1  0.159  0.159  0.410  1.0
  O  O7  1  0.925  0.573  0.828  1.0
  O  O8  1  0.573  0.925  0.828  1.0
[/CIF]
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