The material structure described by LiCu2(SO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Cu(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-46°. There are two inequivalent O sites. In the first 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 second O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(1) and one S(1) atom. is represented by the CIF card [CIF]
data_LiCu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.597
_cell_length_b   8.597
_cell_length_c   8.597
_cell_angle_alpha   60.017
_cell_angle_beta   60.017
_cell_angle_gamma   60.017
_symmetry_Int_Tables_number   1
_cell_volume   449.508
_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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.355  0.355  0.355  1.0
  Cu  Cu3  1  0.145  0.145  0.145  1.0
  Cu  Cu4  1  0.645  0.645  0.645  1.0
  Cu  Cu5  1  0.855  0.855  0.855  1.0
  S  S6  1  0.750  0.046  0.454  1.0
  S  S7  1  0.954  0.546  0.250  1.0
  S  S8  1  0.546  0.250  0.954  1.0
  S  S9  1  0.454  0.750  0.046  1.0
  S  S10  1  0.046  0.454  0.750  1.0
  S  S11  1  0.250  0.954  0.546  1.0
  O  O12  1  0.911  0.058  0.268  1.0
  O  O13  1  0.732  0.089  0.942  1.0
  O  O14  1  0.893  0.486  0.695  1.0
  O  O15  1  0.014  0.607  0.805  1.0
  O  O16  1  0.589  0.232  0.442  1.0
  O  O17  1  0.768  0.558  0.411  1.0
  O  O18  1  0.942  0.732  0.089  1.0
  O  O19  1  0.195  0.986  0.393  1.0
  O  O20  1  0.514  0.305  0.107  1.0
  O  O21  1  0.305  0.107  0.514  1.0
  O  O22  1  0.393  0.195  0.986  1.0
  O  O23  1  0.558  0.411  0.768  1.0
  O  O24  1  0.442  0.589  0.232  1.0
  O  O25  1  0.695  0.893  0.486  1.0
  O  O26  1  0.607  0.805  0.014  1.0
  O  O27  1  0.805  0.014  0.607  1.0
  O  O28  1  0.486  0.695  0.893  1.0
  O  O29  1  0.058  0.268  0.911  1.0
  O  O30  1  0.232  0.442  0.589  1.0
  O  O31  1  0.411  0.768  0.558  1.0
  O  O32  1  0.107  0.514  0.305  1.0
  O  O33  1  0.986  0.393  0.195  1.0
  O  O34  1  0.268  0.911  0.058  1.0
  O  O35  1  0.089  0.942  0.732  1.0
[/CIF]
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The material structure described by LiCu2(SO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Cu(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-46°. There are two inequivalent O sites. In the first 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 second O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(1) and one S(1) atom. is represented by the CIF card [CIF]
data_LiCu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.597
_cell_length_b   8.597
_cell_length_c   8.597
_cell_angle_alpha   60.017
_cell_angle_beta   60.017
_cell_angle_gamma   60.017
_symmetry_Int_Tables_number   1
_cell_volume   449.508
_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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.355  0.355  0.355  1.0
  Cu  Cu3  1  0.145  0.145  0.145  1.0
  Cu  Cu4  1  0.645  0.645  0.645  1.0
  Cu  Cu5  1  0.855  0.855  0.855  1.0
  S  S6  1  0.750  0.046  0.454  1.0
  S  S7  1  0.954  0.546  0.250  1.0
  S  S8  1  0.546  0.250  0.954  1.0
  S  S9  1  0.454  0.750  0.046  1.0
  S  S10  1  0.046  0.454  0.750  1.0
  S  S11  1  0.250  0.954  0.546  1.0
  O  O12  1  0.911  0.058  0.268  1.0
  O  O13  1  0.732  0.089  0.942  1.0
  O  O14  1  0.893  0.486  0.695  1.0
  O  O15  1  0.014  0.607  0.805  1.0
  O  O16  1  0.589  0.232  0.442  1.0
  O  O17  1  0.768  0.558  0.411  1.0
  O  O18  1  0.942  0.732  0.089  1.0
  O  O19  1  0.195  0.986  0.393  1.0
  O  O20  1  0.514  0.305  0.107  1.0
  O  O21  1  0.305  0.107  0.514  1.0
  O  O22  1  0.393  0.195  0.986  1.0
  O  O23  1  0.558  0.411  0.768  1.0
  O  O24  1  0.442  0.589  0.232  1.0
  O  O25  1  0.695  0.893  0.486  1.0
  O  O26  1  0.607  0.805  0.014  1.0
  O  O27  1  0.805  0.014  0.607  1.0
  O  O28  1  0.486  0.695  0.893  1.0
  O  O29  1  0.058  0.268  0.911  1.0
  O  O30  1  0.232  0.442  0.589  1.0
  O  O31  1  0.411  0.768  0.558  1.0
  O  O32  1  0.107  0.514  0.305  1.0
  O  O33  1  0.986  0.393  0.195  1.0
  O  O34  1  0.268  0.911  0.058  1.0
  O  O35  1  0.089  0.942  0.732  1.0
[/CIF]
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