The material described by LuPrS3 crystallizes in the orthorhombic Cmcm space group. Lu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 48°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Lu(1) and three equivalent Pr(1) atoms to form distorted SPr3Lu2 trigonal bipyramids that share corners with four equivalent S(2)Pr2Lu2 tetrahedra, corners with nine equivalent S(1)Pr3Lu2 trigonal bipyramids, edges with three equivalent S(2)Pr2Lu2 tetrahedra, and edges with six equivalent S(1)Pr3Lu2 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Lu(1) and two equivalent Pr(1) atoms to form distorted SPr2Lu2 tetrahedra that share corners with four equivalent S(2)Pr2Lu2 tetrahedra, corners with eight equivalent S(1)Pr3Lu2 trigonal bipyramids, and edges with six equivalent S(1)Pr3Lu2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrLuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.578
_cell_length_b   6.578
_cell_length_c   9.493
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.646
_symmetry_Int_Tables_number   1
_cell_volume   231.778
_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
  Pr  Pr0  1  0.747  0.253  0.250  1.0
  Pr  Pr1  1  0.253  0.747  0.750  1.0
  Lu  Lu2  1  0.000  0.000  0.500  1.0
  Lu  Lu3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.641  0.359  0.562  1.0
  S  S5  1  0.641  0.359  0.938  1.0
  S  S6  1  0.359  0.641  0.062  1.0
  S  S7  1  0.359  0.641  0.438  1.0
  S  S8  1  0.084  0.916  0.250  1.0
  S  S9  1  0.916  0.084  0.750  1.0
[/CIF]
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The material described by LuPrS3 crystallizes in the orthorhombic Cmcm space group. Lu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 48°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Lu(1) and three equivalent Pr(1) atoms to form distorted SPr3Lu2 trigonal bipyramids that share corners with four equivalent S(2)Pr2Lu2 tetrahedra, corners with nine equivalent S(1)Pr3Lu2 trigonal bipyramids, edges with three equivalent S(2)Pr2Lu2 tetrahedra, and edges with six equivalent S(1)Pr3Lu2 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Lu(1) and two equivalent Pr(1) atoms to form distorted SPr2Lu2 tetrahedra that share corners with four equivalent S(2)Pr2Lu2 tetrahedra, corners with eight equivalent S(1)Pr3Lu2 trigonal bipyramids, and edges with six equivalent S(1)Pr3Lu2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrLuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.578
_cell_length_b   6.578
_cell_length_c   9.493
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.646
_symmetry_Int_Tables_number   1
_cell_volume   231.778
_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
  Pr  Pr0  1  0.747  0.253  0.250  1.0
  Pr  Pr1  1  0.253  0.747  0.750  1.0
  Lu  Lu2  1  0.000  0.000  0.500  1.0
  Lu  Lu3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.641  0.359  0.562  1.0
  S  S5  1  0.641  0.359  0.938  1.0
  S  S6  1  0.359  0.641  0.062  1.0
  S  S7  1  0.359  0.641  0.438  1.0
  S  S8  1  0.084  0.916  0.250  1.0
  S  S9  1  0.916  0.084  0.750  1.0
[/CIF]
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