The material structure described by LiCu2(CO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Cu(2)O4 trigonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Cu site, Cu(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form distorted CuO4 trigonal pyramids that share corners with three equivalent Li(1)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one C(2) atom. is represented by the CIF file [CIF]
data_LiCu2(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.532
_cell_length_b   5.040
_cell_length_c   5.031
_cell_angle_alpha   59.888
_cell_angle_beta   111.483
_cell_angle_gamma   89.771
_symmetry_Int_Tables_number   1
_cell_volume   129.640
_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  0.650  0.636  0.424  1.0
  Cu  Cu1  1  0.227  0.749  0.842  1.0
  Cu  Cu2  1  0.779  0.257  0.167  1.0
  C  C3  1  0.254  0.073  0.183  1.0
  C  C4  1  0.747  0.929  0.814  1.0
  O  O5  1  0.266  0.328  0.937  1.0
  O  O6  1  0.184  0.080  0.390  1.0
  O  O7  1  0.316  0.804  0.224  1.0
  O  O8  1  0.737  0.198  0.785  1.0
  O  O9  1  0.787  0.892  0.597  1.0
  O  O10  1  0.721  0.691  0.061  1.0
[/CIF]
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The material structure described by LiCu2(CO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Cu(2)O4 trigonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Cu site, Cu(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form distorted CuO4 trigonal pyramids that share corners with three equivalent Li(1)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one C(2) atom. is represented by the CIF file [CIF]
data_LiCu2(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.532
_cell_length_b   5.040
_cell_length_c   5.031
_cell_angle_alpha   59.888
_cell_angle_beta   111.483
_cell_angle_gamma   89.771
_symmetry_Int_Tables_number   1
_cell_volume   129.640
_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  0.650  0.636  0.424  1.0
  Cu  Cu1  1  0.227  0.749  0.842  1.0
  Cu  Cu2  1  0.779  0.257  0.167  1.0
  C  C3  1  0.254  0.073  0.183  1.0
  C  C4  1  0.747  0.929  0.814  1.0
  O  O5  1  0.266  0.328  0.937  1.0
  O  O6  1  0.184  0.080  0.390  1.0
  O  O7  1  0.316  0.804  0.224  1.0
  O  O8  1  0.737  0.198  0.785  1.0
  O  O9  1  0.787  0.892  0.597  1.0
  O  O10  1  0.721  0.691  0.061  1.0
[/CIF]
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