The material described by LiEr(SO4)2 crystallizes in the tetragonal P-4n2 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Er(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 T-shaped geometry to one Li(1), one Er(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Er(1) and one S(1) atom. is represented by the CIF file [CIF]
data_LiEr(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.535
_cell_length_b   7.535
_cell_length_c   5.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.748
_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  0.500  0.750  1.0
  Li  Li1  1  0.500  0.000  0.250  1.0
  Er  Er2  1  0.000  0.500  0.250  1.0
  Er  Er3  1  0.500  0.000  0.750  1.0
  S  S4  1  0.777  0.723  0.750  1.0
  S  S5  1  0.223  0.277  0.750  1.0
  S  S6  1  0.723  0.223  0.250  1.0
  S  S7  1  0.277  0.777  0.250  1.0
  O  O8  1  0.913  0.684  0.566  1.0
  O  O9  1  0.087  0.316  0.566  1.0
  O  O10  1  0.587  0.184  0.066  1.0
  O  O11  1  0.413  0.816  0.066  1.0
  O  O12  1  0.684  0.087  0.434  1.0
  O  O13  1  0.316  0.913  0.434  1.0
  O  O14  1  0.816  0.587  0.934  1.0
  O  O15  1  0.184  0.413  0.934  1.0
  O  O16  1  0.596  0.709  0.655  1.0
  O  O17  1  0.404  0.291  0.655  1.0
  O  O18  1  0.904  0.209  0.155  1.0
  O  O19  1  0.096  0.791  0.155  1.0
  O  O20  1  0.291  0.596  0.345  1.0
  O  O21  1  0.709  0.404  0.345  1.0
  O  O22  1  0.209  0.096  0.845  1.0
  O  O23  1  0.791  0.904  0.845  1.0
[/CIF]
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The material described by LiEr(SO4)2 crystallizes in the tetragonal P-4n2 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Er(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 T-shaped geometry to one Li(1), one Er(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Er(1) and one S(1) atom. is represented by the CIF file [CIF]
data_LiEr(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.535
_cell_length_b   7.535
_cell_length_c   5.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.748
_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  0.500  0.750  1.0
  Li  Li1  1  0.500  0.000  0.250  1.0
  Er  Er2  1  0.000  0.500  0.250  1.0
  Er  Er3  1  0.500  0.000  0.750  1.0
  S  S4  1  0.777  0.723  0.750  1.0
  S  S5  1  0.223  0.277  0.750  1.0
  S  S6  1  0.723  0.223  0.250  1.0
  S  S7  1  0.277  0.777  0.250  1.0
  O  O8  1  0.913  0.684  0.566  1.0
  O  O9  1  0.087  0.316  0.566  1.0
  O  O10  1  0.587  0.184  0.066  1.0
  O  O11  1  0.413  0.816  0.066  1.0
  O  O12  1  0.684  0.087  0.434  1.0
  O  O13  1  0.316  0.913  0.434  1.0
  O  O14  1  0.816  0.587  0.934  1.0
  O  O15  1  0.184  0.413  0.934  1.0
  O  O16  1  0.596  0.709  0.655  1.0
  O  O17  1  0.404  0.291  0.655  1.0
  O  O18  1  0.904  0.209  0.155  1.0
  O  O19  1  0.096  0.791  0.155  1.0
  O  O20  1  0.291  0.596  0.345  1.0
  O  O21  1  0.709  0.404  0.345  1.0
  O  O22  1  0.209  0.096  0.845  1.0
  O  O23  1  0.791  0.904  0.845  1.0
[/CIF]
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