The structure described by LiLu(SO4)2 crystallizes in the tetragonal P-4n2 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. Lu(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. S(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Lu(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Lu(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLu(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.415
_cell_length_b   7.411
_cell_length_c   5.906
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   324.528
_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  0.500  0.009  1.0
  Li  Li1  1  0.000  0.000  0.509  1.0
  Lu  Lu2  1  0.500  0.500  0.509  1.0
  Lu  Lu3  1  0.000  0.000  0.009  1.0
  S  S4  1  0.774  0.225  0.509  1.0
  S  S5  1  0.226  0.775  0.509  1.0
  S  S6  1  0.726  0.725  0.009  1.0
  S  S7  1  0.274  0.275  0.009  1.0
  O  O8  1  0.792  0.413  0.593  1.0
  O  O9  1  0.208  0.587  0.593  1.0
  O  O10  1  0.708  0.913  0.093  1.0
  O  O11  1  0.292  0.087  0.093  1.0
  O  O12  1  0.818  0.092  0.695  1.0
  O  O13  1  0.182  0.908  0.695  1.0
  O  O14  1  0.682  0.592  0.195  1.0
  O  O15  1  0.318  0.408  0.195  1.0
  O  O16  1  0.587  0.208  0.425  1.0
  O  O17  1  0.413  0.792  0.425  1.0
  O  O18  1  0.913  0.708  0.925  1.0
  O  O19  1  0.087  0.292  0.925  1.0
  O  O20  1  0.907  0.181  0.323  1.0
  O  O21  1  0.093  0.819  0.323  1.0
  O  O22  1  0.593  0.681  0.823  1.0
  O  O23  1  0.407  0.319  0.823  1.0
[/CIF]
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The structure described by LiLu(SO4)2 crystallizes in the tetragonal P-4n2 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. Lu(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. S(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Lu(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Lu(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLu(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.415
_cell_length_b   7.411
_cell_length_c   5.906
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   324.528
_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  0.500  0.009  1.0
  Li  Li1  1  0.000  0.000  0.509  1.0
  Lu  Lu2  1  0.500  0.500  0.509  1.0
  Lu  Lu3  1  0.000  0.000  0.009  1.0
  S  S4  1  0.774  0.225  0.509  1.0
  S  S5  1  0.226  0.775  0.509  1.0
  S  S6  1  0.726  0.725  0.009  1.0
  S  S7  1  0.274  0.275  0.009  1.0
  O  O8  1  0.792  0.413  0.593  1.0
  O  O9  1  0.208  0.587  0.593  1.0
  O  O10  1  0.708  0.913  0.093  1.0
  O  O11  1  0.292  0.087  0.093  1.0
  O  O12  1  0.818  0.092  0.695  1.0
  O  O13  1  0.182  0.908  0.695  1.0
  O  O14  1  0.682  0.592  0.195  1.0
  O  O15  1  0.318  0.408  0.195  1.0
  O  O16  1  0.587  0.208  0.425  1.0
  O  O17  1  0.413  0.792  0.425  1.0
  O  O18  1  0.913  0.708  0.925  1.0
  O  O19  1  0.087  0.292  0.925  1.0
  O  O20  1  0.907  0.181  0.323  1.0
  O  O21  1  0.093  0.819  0.323  1.0
  O  O22  1  0.593  0.681  0.823  1.0
  O  O23  1  0.407  0.319  0.823  1.0
[/CIF]
.