The material structure described by Li4CO4 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted corner-sharing LiO4 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(3) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form OLi6 octahedra that share corners with eight equivalent O(3)Li3C trigonal pyramids and edges with two equivalent O(2)Li6 octahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form distorted OLi3C trigonal pyramids that share corners with four equivalent O(2)Li6 octahedra, corners with two equivalent O(3)Li3C trigonal pyramids, and  an edgeedge with one O(3)Li3C trigonal pyramid. The corner-sharing octahedral tilt angles range from 56-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.183
_cell_length_b   5.457
_cell_length_c   5.457
_cell_angle_alpha   89.995
_cell_angle_beta   87.304
_cell_angle_gamma   87.304
_symmetry_Int_Tables_number   1
_cell_volume   94.584
_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  0.072  0.358  0.358  1.0
  Li  Li1  1  0.564  0.282  0.766  1.0
  Li  Li2  1  0.033  0.665  0.665  1.0
  Li  Li3  1  0.564  0.766  0.282  1.0
  C  C4  1  0.979  0.053  0.053  1.0
  O  O5  1  0.804  0.906  0.906  1.0
  O  O6  1  0.551  0.510  0.510  1.0
  O  O7  1  0.055  0.985  0.277  1.0
  O  O8  1  0.055  0.277  0.985  1.0
[/CIF]
.
The material structure described by Li4CO4 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted corner-sharing LiO4 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(3) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Li(2), and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form OLi6 octahedra that share corners with eight equivalent O(3)Li3C trigonal pyramids and edges with two equivalent O(2)Li6 octahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form distorted OLi3C trigonal pyramids that share corners with four equivalent O(2)Li6 octahedra, corners with two equivalent O(3)Li3C trigonal pyramids, and  an edgeedge with one O(3)Li3C trigonal pyramid. The corner-sharing octahedral tilt angles range from 56-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.183
_cell_length_b   5.457
_cell_length_c   5.457
_cell_angle_alpha   89.995
_cell_angle_beta   87.304
_cell_angle_gamma   87.304
_symmetry_Int_Tables_number   1
_cell_volume   94.584
_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  0.072  0.358  0.358  1.0
  Li  Li1  1  0.564  0.282  0.766  1.0
  Li  Li2  1  0.033  0.665  0.665  1.0
  Li  Li3  1  0.564  0.766  0.282  1.0
  C  C4  1  0.979  0.053  0.053  1.0
  O  O5  1  0.804  0.906  0.906  1.0
  O  O6  1  0.551  0.510  0.510  1.0
  O  O7  1  0.055  0.985  0.277  1.0
  O  O8  1  0.055  0.277  0.985  1.0
[/CIF]
.