The material described by SrLu2S4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. In the second Lu site, Lu(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Lu(2), and two equivalent Lu(1) atoms. In the second S site, S(2) is bonded to two equivalent Sr(1) and three equivalent Lu(2) atoms to form a mixture of corner and edge-sharing SSr2Lu3 square pyramids. In the third S site, S(3) is bonded to two equivalent Sr(1), one Lu(1), and two equivalent Lu(2) atoms to form a mixture of distorted corner and edge-sharing SSr2Lu3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Sr(1) and three equivalent Lu(1) atoms to form a mixture of distorted corner and edge-sharing SSr2Lu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Sr(LuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.904
_cell_length_b   11.902
_cell_length_c   14.076
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   653.979
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.250  0.760  0.336  1.0
  Sr  Sr1  1  0.250  0.260  0.164  1.0
  Sr  Sr2  1  0.750  0.240  0.664  1.0
  Sr  Sr3  1  0.750  0.740  0.836  1.0
  Lu  Lu4  1  0.250  0.438  0.389  1.0
  Lu  Lu5  1  0.250  0.938  0.111  1.0
  Lu  Lu6  1  0.750  0.562  0.611  1.0
  Lu  Lu7  1  0.750  0.062  0.889  1.0
  Lu  Lu8  1  0.250  0.418  0.901  1.0
  Lu  Lu9  1  0.250  0.918  0.599  1.0
  Lu  Lu10  1  0.750  0.582  0.099  1.0
  Lu  Lu11  1  0.750  0.082  0.401  1.0
  S  S12  1  0.250  0.205  0.833  1.0
  S  S13  1  0.250  0.705  0.667  1.0
  S  S14  1  0.750  0.795  0.167  1.0
  S  S15  1  0.750  0.295  0.333  1.0
  S  S16  1  0.250  0.126  0.528  1.0
  S  S17  1  0.250  0.626  0.972  1.0
  S  S18  1  0.750  0.874  0.472  1.0
  S  S19  1  0.750  0.374  0.028  1.0
  S  S20  1  0.250  0.027  0.284  1.0
  S  S21  1  0.250  0.527  0.216  1.0
  S  S22  1  0.750  0.973  0.716  1.0
  S  S23  1  0.750  0.473  0.784  1.0
  S  S24  1  0.250  0.413  0.576  1.0
  S  S25  1  0.250  0.913  0.924  1.0
  S  S26  1  0.750  0.587  0.424  1.0
  S  S27  1  0.750  0.087  0.076  1.0
[/CIF]
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The material described by SrLu2S4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. In the second Lu site, Lu(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Lu(2), and two equivalent Lu(1) atoms. In the second S site, S(2) is bonded to two equivalent Sr(1) and three equivalent Lu(2) atoms to form a mixture of corner and edge-sharing SSr2Lu3 square pyramids. In the third S site, S(3) is bonded to two equivalent Sr(1), one Lu(1), and two equivalent Lu(2) atoms to form a mixture of distorted corner and edge-sharing SSr2Lu3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Sr(1) and three equivalent Lu(1) atoms to form a mixture of distorted corner and edge-sharing SSr2Lu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Sr(LuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.904
_cell_length_b   11.902
_cell_length_c   14.076
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   653.979
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.250  0.760  0.336  1.0
  Sr  Sr1  1  0.250  0.260  0.164  1.0
  Sr  Sr2  1  0.750  0.240  0.664  1.0
  Sr  Sr3  1  0.750  0.740  0.836  1.0
  Lu  Lu4  1  0.250  0.438  0.389  1.0
  Lu  Lu5  1  0.250  0.938  0.111  1.0
  Lu  Lu6  1  0.750  0.562  0.611  1.0
  Lu  Lu7  1  0.750  0.062  0.889  1.0
  Lu  Lu8  1  0.250  0.418  0.901  1.0
  Lu  Lu9  1  0.250  0.918  0.599  1.0
  Lu  Lu10  1  0.750  0.582  0.099  1.0
  Lu  Lu11  1  0.750  0.082  0.401  1.0
  S  S12  1  0.250  0.205  0.833  1.0
  S  S13  1  0.250  0.705  0.667  1.0
  S  S14  1  0.750  0.795  0.167  1.0
  S  S15  1  0.750  0.295  0.333  1.0
  S  S16  1  0.250  0.126  0.528  1.0
  S  S17  1  0.250  0.626  0.972  1.0
  S  S18  1  0.750  0.874  0.472  1.0
  S  S19  1  0.750  0.374  0.028  1.0
  S  S20  1  0.250  0.027  0.284  1.0
  S  S21  1  0.250  0.527  0.216  1.0
  S  S22  1  0.750  0.973  0.716  1.0
  S  S23  1  0.750  0.473  0.784  1.0
  S  S24  1  0.250  0.413  0.576  1.0
  S  S25  1  0.250  0.913  0.924  1.0
  S  S26  1  0.750  0.587  0.424  1.0
  S  S27  1  0.750  0.087  0.076  1.0
[/CIF]
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