The compound described by LuYbSO2 crystallizes in the trigonal P3m1 space group. Lu(1) is bonded to three equivalent S(1), one O(1), and three equivalent O(2) atoms to form distorted edge-sharing LuS3O4 trigonal pyramids. Yb(1) is bonded in a 7-coordinate geometry to three equivalent S(1), one O(2), and three equivalent O(1) atoms. S(1) is bonded to three equivalent Lu(1) and three equivalent Yb(1) atoms to form distorted SYb3Lu3 octahedra that share corners with six equivalent O(1)Yb3Lu tetrahedra, corners with six equivalent O(2)YbLu3 trigonal pyramids, edges with six equivalent S(1)Yb3Lu3 octahedra, edges with three equivalent O(1)Yb3Lu tetrahedra, and edges with three equivalent O(2)YbLu3 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Lu(1) and three equivalent Yb(1) atoms to form OYb3Lu tetrahedra that share corners with six equivalent S(1)Yb3Lu3 octahedra, corners with six equivalent O(1)Yb3Lu tetrahedra, edges with three equivalent S(1)Yb3Lu3 octahedra, and edges with three equivalent O(2)YbLu3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 28-47°. In the second O site, O(2) is bonded to three equivalent Lu(1) and one Yb(1) atom to form OYbLu3 trigonal pyramids that share corners with six equivalent S(1)Yb3Lu3 octahedra, corners with six equivalent O(2)YbLu3 trigonal pyramids, edges with three equivalent S(1)Yb3Lu3 octahedra, and edges with three equivalent O(1)Yb3Lu tetrahedra. The corner-sharing octahedral tilt angles range from 34-46°. is represented by the CIF file [CIF]
data_YbLuSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.728
_cell_length_b   3.728
_cell_length_c   6.869
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   82.676
_cell_formula_units_Z   1
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
  Yb  Yb0  1  0.667  0.333  0.292  1.0
  Lu  Lu1  1  0.333  0.667  0.693  1.0
  S  S2  1  0.000  0.000  0.987  1.0
  O  O3  1  0.333  0.667  0.384  1.0
  O  O4  1  0.667  0.333  0.644  1.0
[/CIF]
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The compound described by LuYbSO2 crystallizes in the trigonal P3m1 space group. Lu(1) is bonded to three equivalent S(1), one O(1), and three equivalent O(2) atoms to form distorted edge-sharing LuS3O4 trigonal pyramids. Yb(1) is bonded in a 7-coordinate geometry to three equivalent S(1), one O(2), and three equivalent O(1) atoms. S(1) is bonded to three equivalent Lu(1) and three equivalent Yb(1) atoms to form distorted SYb3Lu3 octahedra that share corners with six equivalent O(1)Yb3Lu tetrahedra, corners with six equivalent O(2)YbLu3 trigonal pyramids, edges with six equivalent S(1)Yb3Lu3 octahedra, edges with three equivalent O(1)Yb3Lu tetrahedra, and edges with three equivalent O(2)YbLu3 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Lu(1) and three equivalent Yb(1) atoms to form OYb3Lu tetrahedra that share corners with six equivalent S(1)Yb3Lu3 octahedra, corners with six equivalent O(1)Yb3Lu tetrahedra, edges with three equivalent S(1)Yb3Lu3 octahedra, and edges with three equivalent O(2)YbLu3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 28-47°. In the second O site, O(2) is bonded to three equivalent Lu(1) and one Yb(1) atom to form OYbLu3 trigonal pyramids that share corners with six equivalent S(1)Yb3Lu3 octahedra, corners with six equivalent O(2)YbLu3 trigonal pyramids, edges with three equivalent S(1)Yb3Lu3 octahedra, and edges with three equivalent O(1)Yb3Lu tetrahedra. The corner-sharing octahedral tilt angles range from 34-46°. is represented by the CIF file [CIF]
data_YbLuSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.728
_cell_length_b   3.728
_cell_length_c   6.869
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   82.676
_cell_formula_units_Z   1
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
  Yb  Yb0  1  0.667  0.333  0.292  1.0
  Lu  Lu1  1  0.333  0.667  0.693  1.0
  S  S2  1  0.000  0.000  0.987  1.0
  O  O3  1  0.333  0.667  0.384  1.0
  O  O4  1  0.667  0.333  0.644  1.0
[/CIF]
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