The crystal structure described by LiCuCO3F crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded in a distorted single-bond geometry to two equivalent O(2), two equivalent O(3), and one F(1) atom. Cu(1) is bonded to one O(1), one O(2), one O(3), and two equivalent F(1) atoms to form corner-sharing CuO3F2 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Cu(1), and one C(1) atom to form distorted corner-sharing OLi2CuC tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(1), and one C(1) atom. F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_LiCuCO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.687
_cell_length_b   4.784
_cell_length_c   8.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.618
_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  0.500  0.243  0.599  1.0
  Li  Li1  1  0.500  0.757  0.099  1.0
  Cu  Cu2  1  0.000  0.236  0.237  1.0
  Cu  Cu3  1  0.000  0.764  0.737  1.0
  C  C4  1  0.000  0.777  0.417  1.0
  C  C5  1  0.000  0.223  0.917  1.0
  O  O6  1  0.000  0.389  0.032  1.0
  O  O7  1  0.000  0.048  0.436  1.0
  O  O8  1  0.000  0.673  0.283  1.0
  O  O9  1  0.000  0.611  0.532  1.0
  O  O10  1  0.000  0.327  0.783  1.0
  O  O11  1  0.000  0.952  0.936  1.0
  F  F12  1  0.500  0.100  0.198  1.0
  F  F13  1  0.500  0.900  0.698  1.0
[/CIF]
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The crystal structure described by LiCuCO3F crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded in a distorted single-bond geometry to two equivalent O(2), two equivalent O(3), and one F(1) atom. Cu(1) is bonded to one O(1), one O(2), one O(3), and two equivalent F(1) atoms to form corner-sharing CuO3F2 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Cu(1), and one C(1) atom to form distorted corner-sharing OLi2CuC tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Cu(1), and one C(1) atom. F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_LiCuCO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.687
_cell_length_b   4.784
_cell_length_c   8.881
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.618
_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  0.500  0.243  0.599  1.0
  Li  Li1  1  0.500  0.757  0.099  1.0
  Cu  Cu2  1  0.000  0.236  0.237  1.0
  Cu  Cu3  1  0.000  0.764  0.737  1.0
  C  C4  1  0.000  0.777  0.417  1.0
  C  C5  1  0.000  0.223  0.917  1.0
  O  O6  1  0.000  0.389  0.032  1.0
  O  O7  1  0.000  0.048  0.436  1.0
  O  O8  1  0.000  0.673  0.283  1.0
  O  O9  1  0.000  0.611  0.532  1.0
  O  O10  1  0.000  0.327  0.783  1.0
  O  O11  1  0.000  0.952  0.936  1.0
  F  F12  1  0.500  0.100  0.198  1.0
  F  F13  1  0.500  0.900  0.698  1.0
[/CIF]
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