The compound described by Li4CO4 crystallizes in the orthorhombic Cmc2_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), one O(3), and three equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 one Li(3), two equivalent Li(2), three equivalent Li(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one C(1) atom to form OLi5C octahedra that share corners with two equivalent O(2)Li5C octahedra, corners with three equivalent O(3)Li4C trigonal bipyramids, and edges with two equivalent O(3)Li4C trigonal bipyramids. The corner-sharing octahedral tilt angles are 26°. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Li(3), and one C(1) atom to form distorted OLi4C trigonal bipyramids that share corners with three equivalent O(2)Li5C octahedra, corners with two equivalent O(3)Li4C trigonal bipyramids, and edges with two equivalent O(2)Li5C octahedra. The corner-sharing octahedral tilt angles range from 35-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.162
_cell_length_b   5.162
_cell_length_c   5.870
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.554
_symmetry_Int_Tables_number   1
_cell_volume   156.407
_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  0.892  0.435  0.540  1.0
  Li  Li1  1  0.565  0.108  0.040  1.0
  Li  Li2  1  0.108  0.565  0.040  1.0
  Li  Li3  1  0.580  0.580  0.901  1.0
  Li  Li4  1  0.955  0.955  0.742  1.0
  Li  Li5  1  0.420  0.420  0.401  1.0
  Li  Li6  1  0.435  0.892  0.540  1.0
  Li  Li7  1  0.045  0.045  0.242  1.0
  C  C8  1  0.695  0.695  0.237  1.0
  C  C9  1  0.305  0.305  0.737  1.0
  O  O10  1  0.423  0.739  0.218  1.0
  O  O11  1  0.261  0.577  0.718  1.0
  O  O12  1  0.577  0.261  0.718  1.0
  O  O13  1  0.739  0.423  0.218  1.0
  O  O14  1  0.820  0.820  0.047  1.0
  O  O15  1  0.180  0.180  0.547  1.0
  O  O16  1  0.210  0.210  0.942  1.0
  O  O17  1  0.790  0.790  0.442  1.0
[/CIF]
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The compound described by Li4CO4 crystallizes in the orthorhombic Cmc2_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), one O(3), and three equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 one Li(3), two equivalent Li(2), three equivalent Li(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one C(1) atom to form OLi5C octahedra that share corners with two equivalent O(2)Li5C octahedra, corners with three equivalent O(3)Li4C trigonal bipyramids, and edges with two equivalent O(3)Li4C trigonal bipyramids. The corner-sharing octahedral tilt angles are 26°. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Li(3), and one C(1) atom to form distorted OLi4C trigonal bipyramids that share corners with three equivalent O(2)Li5C octahedra, corners with two equivalent O(3)Li4C trigonal bipyramids, and edges with two equivalent O(2)Li5C octahedra. The corner-sharing octahedral tilt angles range from 35-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.162
_cell_length_b   5.162
_cell_length_c   5.870
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.554
_symmetry_Int_Tables_number   1
_cell_volume   156.407
_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  0.892  0.435  0.540  1.0
  Li  Li1  1  0.565  0.108  0.040  1.0
  Li  Li2  1  0.108  0.565  0.040  1.0
  Li  Li3  1  0.580  0.580  0.901  1.0
  Li  Li4  1  0.955  0.955  0.742  1.0
  Li  Li5  1  0.420  0.420  0.401  1.0
  Li  Li6  1  0.435  0.892  0.540  1.0
  Li  Li7  1  0.045  0.045  0.242  1.0
  C  C8  1  0.695  0.695  0.237  1.0
  C  C9  1  0.305  0.305  0.737  1.0
  O  O10  1  0.423  0.739  0.218  1.0
  O  O11  1  0.261  0.577  0.718  1.0
  O  O12  1  0.577  0.261  0.718  1.0
  O  O13  1  0.739  0.423  0.218  1.0
  O  O14  1  0.820  0.820  0.047  1.0
  O  O15  1  0.180  0.180  0.547  1.0
  O  O16  1  0.210  0.210  0.942  1.0
  O  O17  1  0.790  0.790  0.442  1.0
[/CIF]
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