The material described by LiCu3(CO3)3 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(11) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(12), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(2), one O(3), and one O(6) atom to form CuO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(1), one O(10), one O(4), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Cu(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the third Cu site, Cu(3) is bonded to one O(11), one O(7), one O(8), and one O(9) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(7) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cu(2), and one C(3) atom. In the second O site, O(2) is bonded in a distorted tetrahedral 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 trigonal planar geometry to two equivalent Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(2), two equivalent Cu(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(3), and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(3), and one C(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Cu(1), and one C(4) atom. is represented by the CIF card [CIF]
data_LiCu3(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.518
_cell_length_b   8.126
_cell_length_c   8.133
_cell_angle_alpha   60.316
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   374.248
_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  0.000  0.025  0.297  1.0
  Li  Li1  1  0.500  0.296  0.679  1.0
  Cu  Cu2  1  0.255  0.978  0.655  1.0
  Cu  Cu3  1  0.745  0.978  0.655  1.0
  Cu  Cu4  1  0.756  0.653  0.357  1.0
  Cu  Cu5  1  0.244  0.653  0.357  1.0
  Cu  Cu6  1  0.253  0.374  0.991  1.0
  Cu  Cu7  1  0.747  0.374  0.991  1.0
  C  C8  1  0.000  0.670  0.660  1.0
  C  C9  1  0.500  0.658  0.667  1.0
  C  C10  1  0.250  0.007  0.999  1.0
  C  C11  1  0.750  0.007  0.999  1.0
  C  C12  1  0.250  0.329  0.337  1.0
  C  C13  1  0.750  0.329  0.337  1.0
  O  O14  1  0.779  0.925  0.180  1.0
  O  O15  1  0.221  0.925  0.180  1.0
  O  O16  1  0.000  0.857  0.586  1.0
  O  O17  1  0.500  0.839  0.597  1.0
  O  O18  1  0.000  0.603  0.544  1.0
  O  O19  1  0.500  0.583  0.555  1.0
  O  O20  1  0.743  0.907  0.917  1.0
  O  O21  1  0.257  0.907  0.917  1.0
  O  O22  1  0.000  0.561  0.840  1.0
  O  O23  1  0.500  0.544  0.849  1.0
  O  O24  1  0.274  0.189  0.901  1.0
  O  O25  1  0.726  0.189  0.901  1.0
  O  O26  1  0.256  0.508  0.225  1.0
  O  O27  1  0.744  0.508  0.225  1.0
  O  O28  1  0.224  0.217  0.267  1.0
  O  O29  1  0.776  0.217  0.267  1.0
  O  O30  1  0.271  0.257  0.518  1.0
  O  O31  1  0.729  0.257  0.518  1.0
[/CIF]
.
The material described by LiCu3(CO3)3 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(11) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(12), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(2), one O(3), and one O(6) atom to form CuO4 tetrahedra that share corners with two equivalent Cu(1)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(1), one O(10), one O(4), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Cu(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the third Cu site, Cu(3) is bonded to one O(11), one O(7), one O(8), and one O(9) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(7) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cu(2), and one C(3) atom. In the second O site, O(2) is bonded in a distorted tetrahedral 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 trigonal planar geometry to two equivalent Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(2), two equivalent Cu(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(3), and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(3), and one C(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Cu(1), and one C(4) atom. is represented by the CIF card [CIF]
data_LiCu3(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.518
_cell_length_b   8.126
_cell_length_c   8.133
_cell_angle_alpha   60.316
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   374.248
_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  0.000  0.025  0.297  1.0
  Li  Li1  1  0.500  0.296  0.679  1.0
  Cu  Cu2  1  0.255  0.978  0.655  1.0
  Cu  Cu3  1  0.745  0.978  0.655  1.0
  Cu  Cu4  1  0.756  0.653  0.357  1.0
  Cu  Cu5  1  0.244  0.653  0.357  1.0
  Cu  Cu6  1  0.253  0.374  0.991  1.0
  Cu  Cu7  1  0.747  0.374  0.991  1.0
  C  C8  1  0.000  0.670  0.660  1.0
  C  C9  1  0.500  0.658  0.667  1.0
  C  C10  1  0.250  0.007  0.999  1.0
  C  C11  1  0.750  0.007  0.999  1.0
  C  C12  1  0.250  0.329  0.337  1.0
  C  C13  1  0.750  0.329  0.337  1.0
  O  O14  1  0.779  0.925  0.180  1.0
  O  O15  1  0.221  0.925  0.180  1.0
  O  O16  1  0.000  0.857  0.586  1.0
  O  O17  1  0.500  0.839  0.597  1.0
  O  O18  1  0.000  0.603  0.544  1.0
  O  O19  1  0.500  0.583  0.555  1.0
  O  O20  1  0.743  0.907  0.917  1.0
  O  O21  1  0.257  0.907  0.917  1.0
  O  O22  1  0.000  0.561  0.840  1.0
  O  O23  1  0.500  0.544  0.849  1.0
  O  O24  1  0.274  0.189  0.901  1.0
  O  O25  1  0.726  0.189  0.901  1.0
  O  O26  1  0.256  0.508  0.225  1.0
  O  O27  1  0.744  0.508  0.225  1.0
  O  O28  1  0.224  0.217  0.267  1.0
  O  O29  1  0.776  0.217  0.267  1.0
  O  O30  1  0.271  0.257  0.518  1.0
  O  O31  1  0.729  0.257  0.518  1.0
[/CIF]
.