The material described by LiLu(WO4)2 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Lu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LuO6 octahedra that share corners with eight equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. W(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted WO6 octahedra that share corners with four equivalent Lu(1)O6 octahedra and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Lu(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Lu(1), and one W(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent W(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Lu(1) and two equivalent W(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLu(WO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.900
_cell_length_b   5.071
_cell_length_c   10.945
_cell_angle_alpha   64.749
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.180
_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  0.269  0.500  0.750  1.0
  Li  Li1  1  0.731  0.500  0.250  1.0
  Lu  Lu2  1  0.670  0.000  0.750  1.0
  Lu  Lu3  1  0.330  0.000  0.250  1.0
  W  W4  1  0.175  0.237  0.510  1.0
  W  W5  1  0.825  0.763  0.490  1.0
  W  W6  1  0.175  0.763  0.990  1.0
  W  W7  1  0.825  0.237  0.010  1.0
  O  O8  1  0.631  0.784  0.615  1.0
  O  O9  1  0.369  0.216  0.385  1.0
  O  O10  1  0.631  0.216  0.885  1.0
  O  O11  1  0.369  0.784  0.115  1.0
  O  O12  1  0.372  0.265  0.633  1.0
  O  O13  1  0.628  0.735  0.367  1.0
  O  O14  1  0.372  0.735  0.867  1.0
  O  O15  1  0.628  0.265  0.133  1.0
  O  O16  1  0.092  0.839  0.611  1.0
  O  O17  1  0.908  0.161  0.389  1.0
  O  O18  1  0.092  0.161  0.889  1.0
  O  O19  1  0.908  0.839  0.111  1.0
  O  O20  1  0.888  0.339  0.599  1.0
  O  O21  1  0.112  0.661  0.401  1.0
  O  O22  1  0.888  0.661  0.901  1.0
  O  O23  1  0.112  0.339  0.099  1.0
[/CIF]
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The material described by LiLu(WO4)2 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Lu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LuO6 octahedra that share corners with eight equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. W(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted WO6 octahedra that share corners with four equivalent Lu(1)O6 octahedra and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Lu(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Lu(1), and one W(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent W(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Lu(1) and two equivalent W(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLu(WO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.900
_cell_length_b   5.071
_cell_length_c   10.945
_cell_angle_alpha   64.749
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.180
_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  0.269  0.500  0.750  1.0
  Li  Li1  1  0.731  0.500  0.250  1.0
  Lu  Lu2  1  0.670  0.000  0.750  1.0
  Lu  Lu3  1  0.330  0.000  0.250  1.0
  W  W4  1  0.175  0.237  0.510  1.0
  W  W5  1  0.825  0.763  0.490  1.0
  W  W6  1  0.175  0.763  0.990  1.0
  W  W7  1  0.825  0.237  0.010  1.0
  O  O8  1  0.631  0.784  0.615  1.0
  O  O9  1  0.369  0.216  0.385  1.0
  O  O10  1  0.631  0.216  0.885  1.0
  O  O11  1  0.369  0.784  0.115  1.0
  O  O12  1  0.372  0.265  0.633  1.0
  O  O13  1  0.628  0.735  0.367  1.0
  O  O14  1  0.372  0.735  0.867  1.0
  O  O15  1  0.628  0.265  0.133  1.0
  O  O16  1  0.092  0.839  0.611  1.0
  O  O17  1  0.908  0.161  0.389  1.0
  O  O18  1  0.092  0.161  0.889  1.0
  O  O19  1  0.908  0.839  0.111  1.0
  O  O20  1  0.888  0.339  0.599  1.0
  O  O21  1  0.112  0.661  0.401  1.0
  O  O22  1  0.888  0.661  0.901  1.0
  O  O23  1  0.112  0.339  0.099  1.0
[/CIF]
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