The material described by LiCuCHO4 crystallizes in the hexagonal P6_3/m space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing CuO6 octahedra. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. H(1) is bonded in a single-bond geometry to one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond 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 distorted single-bond geometry to one Li(1), two equivalent Cu(1), and one H(1) atom. is represented by the CIF file [CIF]
data_LiCuHCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.674
_cell_length_b   10.674
_cell_length_c   5.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   586.478
_cell_formula_units_Z   6
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  0.161  0.796  0.750  1.0
  Li  Li1  1  0.204  0.366  0.750  1.0
  Li  Li2  1  0.366  0.161  0.250  1.0
  Li  Li3  1  0.634  0.839  0.750  1.0
  Li  Li4  1  0.796  0.634  0.250  1.0
  Li  Li5  1  0.839  0.204  0.250  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.000  1.0
  Cu  Cu8  1  0.500  0.500  0.500  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Cu  Cu10  1  0.500  0.000  0.500  1.0
  Cu  Cu11  1  0.500  0.000  0.000  1.0
  H  H12  1  0.204  0.592  0.750  1.0
  H  H13  1  0.388  0.796  0.750  1.0
  H  H14  1  0.408  0.612  0.750  1.0
  H  H15  1  0.592  0.388  0.250  1.0
  H  H16  1  0.612  0.204  0.250  1.0
  H  H17  1  0.796  0.408  0.250  1.0
  C  C18  1  0.191  0.779  0.250  1.0
  C  C19  1  0.221  0.412  0.250  1.0
  C  C20  1  0.588  0.809  0.250  1.0
  C  C21  1  0.412  0.191  0.750  1.0
  C  C22  1  0.779  0.588  0.750  1.0
  C  C23  1  0.809  0.221  0.750  1.0
  O  O24  1  0.148  0.709  0.441  1.0
  O  O25  1  0.148  0.709  0.059  1.0
  O  O26  1  0.275  0.915  0.250  1.0
  O  O27  1  0.117  0.497  0.750  1.0
  O  O28  1  0.085  0.359  0.250  1.0
  O  O29  1  0.380  0.883  0.750  1.0
  O  O30  1  0.291  0.440  0.441  1.0
  O  O31  1  0.291  0.440  0.059  1.0
  O  O32  1  0.560  0.852  0.059  1.0
  O  O33  1  0.560  0.852  0.441  1.0
  O  O34  1  0.503  0.620  0.750  1.0
  O  O35  1  0.641  0.725  0.250  1.0
  O  O36  1  0.359  0.275  0.750  1.0
  O  O37  1  0.497  0.380  0.250  1.0
  O  O38  1  0.440  0.148  0.559  1.0
  O  O39  1  0.440  0.148  0.941  1.0
  O  O40  1  0.709  0.560  0.941  1.0
  O  O41  1  0.709  0.560  0.559  1.0
  O  O42  1  0.620  0.117  0.250  1.0
  O  O43  1  0.915  0.641  0.750  1.0
  O  O44  1  0.883  0.503  0.250  1.0
  O  O45  1  0.725  0.085  0.750  1.0
  O  O46  1  0.852  0.291  0.941  1.0
  O  O47  1  0.852  0.291  0.559  1.0
[/CIF]
.
The material described by LiCuCHO4 crystallizes in the hexagonal P6_3/m space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing CuO6 octahedra. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. H(1) is bonded in a single-bond geometry to one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond 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 distorted single-bond geometry to one Li(1), two equivalent Cu(1), and one H(1) atom. is represented by the CIF file [CIF]
data_LiCuHCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.674
_cell_length_b   10.674
_cell_length_c   5.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   586.478
_cell_formula_units_Z   6
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  0.161  0.796  0.750  1.0
  Li  Li1  1  0.204  0.366  0.750  1.0
  Li  Li2  1  0.366  0.161  0.250  1.0
  Li  Li3  1  0.634  0.839  0.750  1.0
  Li  Li4  1  0.796  0.634  0.250  1.0
  Li  Li5  1  0.839  0.204  0.250  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.000  1.0
  Cu  Cu8  1  0.500  0.500  0.500  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Cu  Cu10  1  0.500  0.000  0.500  1.0
  Cu  Cu11  1  0.500  0.000  0.000  1.0
  H  H12  1  0.204  0.592  0.750  1.0
  H  H13  1  0.388  0.796  0.750  1.0
  H  H14  1  0.408  0.612  0.750  1.0
  H  H15  1  0.592  0.388  0.250  1.0
  H  H16  1  0.612  0.204  0.250  1.0
  H  H17  1  0.796  0.408  0.250  1.0
  C  C18  1  0.191  0.779  0.250  1.0
  C  C19  1  0.221  0.412  0.250  1.0
  C  C20  1  0.588  0.809  0.250  1.0
  C  C21  1  0.412  0.191  0.750  1.0
  C  C22  1  0.779  0.588  0.750  1.0
  C  C23  1  0.809  0.221  0.750  1.0
  O  O24  1  0.148  0.709  0.441  1.0
  O  O25  1  0.148  0.709  0.059  1.0
  O  O26  1  0.275  0.915  0.250  1.0
  O  O27  1  0.117  0.497  0.750  1.0
  O  O28  1  0.085  0.359  0.250  1.0
  O  O29  1  0.380  0.883  0.750  1.0
  O  O30  1  0.291  0.440  0.441  1.0
  O  O31  1  0.291  0.440  0.059  1.0
  O  O32  1  0.560  0.852  0.059  1.0
  O  O33  1  0.560  0.852  0.441  1.0
  O  O34  1  0.503  0.620  0.750  1.0
  O  O35  1  0.641  0.725  0.250  1.0
  O  O36  1  0.359  0.275  0.750  1.0
  O  O37  1  0.497  0.380  0.250  1.0
  O  O38  1  0.440  0.148  0.559  1.0
  O  O39  1  0.440  0.148  0.941  1.0
  O  O40  1  0.709  0.560  0.941  1.0
  O  O41  1  0.709  0.560  0.559  1.0
  O  O42  1  0.620  0.117  0.250  1.0
  O  O43  1  0.915  0.641  0.750  1.0
  O  O44  1  0.883  0.503  0.250  1.0
  O  O45  1  0.725  0.085  0.750  1.0
  O  O46  1  0.852  0.291  0.941  1.0
  O  O47  1  0.852  0.291  0.559  1.0
[/CIF]
.