The material structure described by LiCuSO4F crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent F(1) atoms to form distorted LiO4F2 octahedra that share corners with four equivalent S(1)O4 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent F(1) atoms. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one S(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one S(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one S(1) atom. F(1) is bonded to two equivalent Li(1) and two equivalent Cu(1) atoms to form distorted edge-sharing FLi2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_LiCuSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.209
_cell_length_b   7.209
_cell_length_c   10.189
_cell_angle_alpha   66.383
_cell_angle_beta   66.383
_cell_angle_gamma   50.590
_symmetry_Int_Tables_number   1
_cell_volume   366.772
_cell_formula_units_Z   4
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  0.215  0.696  0.494  1.0
  Li  Li1  1  0.304  0.785  0.006  1.0
  Li  Li2  1  0.785  0.304  0.506  1.0
  Li  Li3  1  0.696  0.215  0.994  1.0
  Cu  Cu4  1  0.745  0.541  0.167  1.0
  Cu  Cu5  1  0.459  0.255  0.333  1.0
  Cu  Cu6  1  0.255  0.459  0.833  1.0
  Cu  Cu7  1  0.541  0.745  0.667  1.0
  S  S8  1  0.919  0.739  0.293  1.0
  S  S9  1  0.261  0.081  0.207  1.0
  S  S10  1  0.081  0.261  0.707  1.0
  S  S11  1  0.739  0.919  0.793  1.0
  O  O12  1  0.838  0.586  0.303  1.0
  O  O13  1  0.414  0.162  0.197  1.0
  O  O14  1  0.162  0.414  0.697  1.0
  O  O15  1  0.586  0.838  0.803  1.0
  O  O16  1  0.142  0.576  0.359  1.0
  O  O17  1  0.424  0.858  0.141  1.0
  O  O18  1  0.858  0.424  0.641  1.0
  O  O19  1  0.576  0.142  0.859  1.0
  O  O20  1  0.084  0.271  0.107  1.0
  O  O21  1  0.729  0.916  0.393  1.0
  O  O22  1  0.916  0.729  0.893  1.0
  O  O23  1  0.271  0.084  0.607  1.0
  O  O24  1  0.967  0.862  0.142  1.0
  O  O25  1  0.138  0.033  0.358  1.0
  O  O26  1  0.033  0.138  0.858  1.0
  O  O27  1  0.862  0.967  0.642  1.0
  F  F28  1  0.619  0.434  0.100  1.0
  F  F29  1  0.566  0.381  0.400  1.0
  F  F30  1  0.381  0.566  0.900  1.0
  F  F31  1  0.434  0.619  0.600  1.0
[/CIF]
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The material structure described by LiCuSO4F crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent F(1) atoms to form distorted LiO4F2 octahedra that share corners with four equivalent S(1)O4 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent F(1) atoms. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one S(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one S(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one S(1) atom. F(1) is bonded to two equivalent Li(1) and two equivalent Cu(1) atoms to form distorted edge-sharing FLi2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_LiCuSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.209
_cell_length_b   7.209
_cell_length_c   10.189
_cell_angle_alpha   66.383
_cell_angle_beta   66.383
_cell_angle_gamma   50.590
_symmetry_Int_Tables_number   1
_cell_volume   366.772
_cell_formula_units_Z   4
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  0.215  0.696  0.494  1.0
  Li  Li1  1  0.304  0.785  0.006  1.0
  Li  Li2  1  0.785  0.304  0.506  1.0
  Li  Li3  1  0.696  0.215  0.994  1.0
  Cu  Cu4  1  0.745  0.541  0.167  1.0
  Cu  Cu5  1  0.459  0.255  0.333  1.0
  Cu  Cu6  1  0.255  0.459  0.833  1.0
  Cu  Cu7  1  0.541  0.745  0.667  1.0
  S  S8  1  0.919  0.739  0.293  1.0
  S  S9  1  0.261  0.081  0.207  1.0
  S  S10  1  0.081  0.261  0.707  1.0
  S  S11  1  0.739  0.919  0.793  1.0
  O  O12  1  0.838  0.586  0.303  1.0
  O  O13  1  0.414  0.162  0.197  1.0
  O  O14  1  0.162  0.414  0.697  1.0
  O  O15  1  0.586  0.838  0.803  1.0
  O  O16  1  0.142  0.576  0.359  1.0
  O  O17  1  0.424  0.858  0.141  1.0
  O  O18  1  0.858  0.424  0.641  1.0
  O  O19  1  0.576  0.142  0.859  1.0
  O  O20  1  0.084  0.271  0.107  1.0
  O  O21  1  0.729  0.916  0.393  1.0
  O  O22  1  0.916  0.729  0.893  1.0
  O  O23  1  0.271  0.084  0.607  1.0
  O  O24  1  0.967  0.862  0.142  1.0
  O  O25  1  0.138  0.033  0.358  1.0
  O  O26  1  0.033  0.138  0.858  1.0
  O  O27  1  0.862  0.967  0.642  1.0
  F  F28  1  0.619  0.434  0.100  1.0
  F  F29  1  0.566  0.381  0.400  1.0
  F  F30  1  0.381  0.566  0.900  1.0
  F  F31  1  0.434  0.619  0.600  1.0
[/CIF]
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