The material described by LiCuCO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with six equivalent Cu(1)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form CuO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra and corners with six equivalent Li(1)O5 trigonal bipyramids. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one C(2) atom to form distorted corner-sharing OLi2CuC tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one C(3) atom. is represented by the CIF file [CIF]
data_LiCuCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.297
_cell_length_b   8.297
_cell_length_c   3.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   182.087
_cell_formula_units_Z   3
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  0.995  0.632  0.500  1.0
  Li  Li1  1  0.637  0.005  0.500  1.0
  Li  Li2  1  0.368  0.363  0.500  1.0
  Cu  Cu3  1  0.687  0.688  0.000  1.0
  Cu  Cu4  1  0.001  0.313  0.000  1.0
  Cu  Cu5  1  0.312  0.999  0.000  1.0
  C  C6  1  0.000  0.000  0.500  1.0
  C  C7  1  0.667  0.333  0.000  1.0
  C  C8  1  0.333  0.667  0.000  1.0
  O  O9  1  0.722  0.212  0.000  1.0
  O  O10  1  0.818  0.909  0.500  1.0
  O  O11  1  0.091  0.182  0.500  1.0
  O  O12  1  0.788  0.510  0.000  1.0
  O  O13  1  0.091  0.909  0.500  1.0
  O  O14  1  0.490  0.278  0.000  1.0
  O  O15  1  0.154  0.597  0.000  1.0
  O  O16  1  0.442  0.846  0.000  1.0
  O  O17  1  0.403  0.558  0.000  1.0
[/CIF]
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The material described by LiCuCO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with six equivalent Cu(1)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form CuO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra and corners with six equivalent Li(1)O5 trigonal bipyramids. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one C(2) atom to form distorted corner-sharing OLi2CuC tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one C(3) atom. is represented by the CIF file [CIF]
data_LiCuCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.297
_cell_length_b   8.297
_cell_length_c   3.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   182.087
_cell_formula_units_Z   3
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  0.995  0.632  0.500  1.0
  Li  Li1  1  0.637  0.005  0.500  1.0
  Li  Li2  1  0.368  0.363  0.500  1.0
  Cu  Cu3  1  0.687  0.688  0.000  1.0
  Cu  Cu4  1  0.001  0.313  0.000  1.0
  Cu  Cu5  1  0.312  0.999  0.000  1.0
  C  C6  1  0.000  0.000  0.500  1.0
  C  C7  1  0.667  0.333  0.000  1.0
  C  C8  1  0.333  0.667  0.000  1.0
  O  O9  1  0.722  0.212  0.000  1.0
  O  O10  1  0.818  0.909  0.500  1.0
  O  O11  1  0.091  0.182  0.500  1.0
  O  O12  1  0.788  0.510  0.000  1.0
  O  O13  1  0.091  0.909  0.500  1.0
  O  O14  1  0.490  0.278  0.000  1.0
  O  O15  1  0.154  0.597  0.000  1.0
  O  O16  1  0.442  0.846  0.000  1.0
  O  O17  1  0.403  0.558  0.000  1.0
[/CIF]
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