The crystal structure described by Lu2S3 crystallizes in the hexagonal P6_3cm space group. There are four inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner, face, and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Lu site, Lu(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and face-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Lu site, Lu(3) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner, face, and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the fourth Lu site, Lu(4) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of corner, face, and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Lu(1), two equivalent Lu(3), and two equivalent Lu(4) atoms to form distorted SLu5 trigonal bipyramids that share corners with two equivalent S(1)Lu5 trigonal bipyramids, corners with three equivalent S(2)Lu4 trigonal pyramids, edges with four equivalent S(1)Lu5 trigonal bipyramids, and edges with three equivalent S(2)Lu4 trigonal pyramids. In the second S site, S(2) is bonded to one Lu(1), one Lu(2), and two equivalent Lu(3) atoms to form SLu4 trigonal pyramids that share corners with three equivalent S(1)Lu5 trigonal bipyramids, corners with four equivalent S(2)Lu4 trigonal pyramids, edges with three equivalent S(1)Lu5 trigonal bipyramids, and edges with two equivalent S(2)Lu4 trigonal pyramids. In the third S site, S(3) is bonded in a trigonal planar geometry to one Lu(2) and two equivalent Lu(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.708
_cell_length_b   6.708
_cell_length_c   18.354
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   715.199
_cell_formula_units_Z   6
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
  Lu  Lu0  1  0.000  0.000  0.455  1.0
  Lu  Lu1  1  0.000  0.000  0.955  1.0
  Lu  Lu2  1  0.000  0.000  0.157  1.0
  Lu  Lu3  1  0.000  0.000  0.657  1.0
  Lu  Lu4  1  0.667  0.333  0.490  1.0
  Lu  Lu5  1  0.333  0.667  0.490  1.0
  Lu  Lu6  1  0.333  0.667  0.990  1.0
  Lu  Lu7  1  0.667  0.333  0.990  1.0
  Lu  Lu8  1  0.667  0.333  0.292  1.0
  Lu  Lu9  1  0.333  0.667  0.292  1.0
  Lu  Lu10  1  0.333  0.667  0.792  1.0
  Lu  Lu11  1  0.667  0.333  0.792  1.0
  S  S12  1  0.634  0.000  0.395  1.0
  S  S13  1  0.366  0.366  0.395  1.0
  S  S14  1  0.000  0.634  0.395  1.0
  S  S15  1  0.366  0.000  0.895  1.0
  S  S16  1  0.634  0.634  0.895  1.0
  S  S17  1  0.000  0.366  0.895  1.0
  S  S18  1  0.697  0.000  0.052  1.0
  S  S19  1  0.303  0.303  0.052  1.0
  S  S20  1  0.000  0.697  0.052  1.0
  S  S21  1  0.303  0.000  0.552  1.0
  S  S22  1  0.697  0.697  0.552  1.0
  S  S23  1  0.000  0.303  0.552  1.0
  S  S24  1  0.335  0.000  0.225  1.0
  S  S25  1  0.665  0.665  0.225  1.0
  S  S26  1  0.000  0.335  0.225  1.0
  S  S27  1  0.665  0.000  0.725  1.0
  S  S28  1  0.335  0.335  0.725  1.0
  S  S29  1  0.000  0.665  0.725  1.0
[/CIF]
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The crystal structure described by Lu2S3 crystallizes in the hexagonal P6_3cm space group. There are four inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner, face, and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Lu site, Lu(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and face-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Lu site, Lu(3) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner, face, and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the fourth Lu site, Lu(4) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of corner, face, and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Lu(1), two equivalent Lu(3), and two equivalent Lu(4) atoms to form distorted SLu5 trigonal bipyramids that share corners with two equivalent S(1)Lu5 trigonal bipyramids, corners with three equivalent S(2)Lu4 trigonal pyramids, edges with four equivalent S(1)Lu5 trigonal bipyramids, and edges with three equivalent S(2)Lu4 trigonal pyramids. In the second S site, S(2) is bonded to one Lu(1), one Lu(2), and two equivalent Lu(3) atoms to form SLu4 trigonal pyramids that share corners with three equivalent S(1)Lu5 trigonal bipyramids, corners with four equivalent S(2)Lu4 trigonal pyramids, edges with three equivalent S(1)Lu5 trigonal bipyramids, and edges with two equivalent S(2)Lu4 trigonal pyramids. In the third S site, S(3) is bonded in a trigonal planar geometry to one Lu(2) and two equivalent Lu(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.708
_cell_length_b   6.708
_cell_length_c   18.354
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   715.199
_cell_formula_units_Z   6
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
  Lu  Lu0  1  0.000  0.000  0.455  1.0
  Lu  Lu1  1  0.000  0.000  0.955  1.0
  Lu  Lu2  1  0.000  0.000  0.157  1.0
  Lu  Lu3  1  0.000  0.000  0.657  1.0
  Lu  Lu4  1  0.667  0.333  0.490  1.0
  Lu  Lu5  1  0.333  0.667  0.490  1.0
  Lu  Lu6  1  0.333  0.667  0.990  1.0
  Lu  Lu7  1  0.667  0.333  0.990  1.0
  Lu  Lu8  1  0.667  0.333  0.292  1.0
  Lu  Lu9  1  0.333  0.667  0.292  1.0
  Lu  Lu10  1  0.333  0.667  0.792  1.0
  Lu  Lu11  1  0.667  0.333  0.792  1.0
  S  S12  1  0.634  0.000  0.395  1.0
  S  S13  1  0.366  0.366  0.395  1.0
  S  S14  1  0.000  0.634  0.395  1.0
  S  S15  1  0.366  0.000  0.895  1.0
  S  S16  1  0.634  0.634  0.895  1.0
  S  S17  1  0.000  0.366  0.895  1.0
  S  S18  1  0.697  0.000  0.052  1.0
  S  S19  1  0.303  0.303  0.052  1.0
  S  S20  1  0.000  0.697  0.052  1.0
  S  S21  1  0.303  0.000  0.552  1.0
  S  S22  1  0.697  0.697  0.552  1.0
  S  S23  1  0.000  0.303  0.552  1.0
  S  S24  1  0.335  0.000  0.225  1.0
  S  S25  1  0.665  0.665  0.225  1.0
  S  S26  1  0.000  0.335  0.225  1.0
  S  S27  1  0.665  0.000  0.725  1.0
  S  S28  1  0.335  0.335  0.725  1.0
  S  S29  1  0.000  0.665  0.725  1.0
[/CIF]
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