The crystal structure described by La2SiS5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms. In the second La site, La(2) is bonded to one S(3), one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form distorted edge-sharing LaS7 pentagonal bipyramids. Si(1) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(5) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form a mixture of corner and edge-sharing SLa4 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent La(2) and one Si(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Si(1) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one La(2) and two equivalent La(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2SiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.217
_cell_length_b   8.711
_cell_length_c   12.494
_cell_angle_alpha   92.873
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   893.142
_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
  La  La0  1  0.444  0.512  0.663  1.0
  La  La1  1  0.944  0.488  0.837  1.0
  La  La2  1  0.556  0.488  0.337  1.0
  La  La3  1  0.056  0.512  0.163  1.0
  La  La4  1  0.423  0.744  0.006  1.0
  La  La5  1  0.923  0.256  0.494  1.0
  La  La6  1  0.577  0.256  0.994  1.0
  La  La7  1  0.077  0.744  0.506  1.0
  Si  Si8  1  0.219  0.045  0.218  1.0
  Si  Si9  1  0.719  0.955  0.282  1.0
  Si  Si10  1  0.781  0.955  0.782  1.0
  Si  Si11  1  0.281  0.045  0.718  1.0
  S  S12  1  0.601  0.525  0.872  1.0
  S  S13  1  0.101  0.475  0.628  1.0
  S  S14  1  0.399  0.475  0.128  1.0
  S  S15  1  0.899  0.525  0.372  1.0
  S  S16  1  0.798  0.943  0.437  1.0
  S  S17  1  0.298  0.057  0.063  1.0
  S  S18  1  0.202  0.057  0.563  1.0
  S  S19  1  0.702  0.943  0.937  1.0
  S  S20  1  0.673  0.756  0.192  1.0
  S  S21  1  0.173  0.244  0.308  1.0
  S  S22  1  0.327  0.244  0.808  1.0
  S  S23  1  0.827  0.756  0.692  1.0
  S  S24  1  0.092  0.683  0.983  1.0
  S  S25  1  0.593  0.317  0.517  1.0
  S  S26  1  0.907  0.317  0.017  1.0
  S  S27  1  0.407  0.683  0.483  1.0
  S  S28  1  0.323  0.831  0.773  1.0
  S  S29  1  0.823  0.169  0.727  1.0
  S  S30  1  0.677  0.169  0.227  1.0
  S  S31  1  0.177  0.831  0.273  1.0
[/CIF]
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The crystal structure described by La2SiS5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms. In the second La site, La(2) is bonded to one S(3), one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form distorted edge-sharing LaS7 pentagonal bipyramids. Si(1) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(5) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form a mixture of corner and edge-sharing SLa4 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent La(2) and one Si(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Si(1) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one La(2) and two equivalent La(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2SiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.217
_cell_length_b   8.711
_cell_length_c   12.494
_cell_angle_alpha   92.873
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   893.142
_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
  La  La0  1  0.444  0.512  0.663  1.0
  La  La1  1  0.944  0.488  0.837  1.0
  La  La2  1  0.556  0.488  0.337  1.0
  La  La3  1  0.056  0.512  0.163  1.0
  La  La4  1  0.423  0.744  0.006  1.0
  La  La5  1  0.923  0.256  0.494  1.0
  La  La6  1  0.577  0.256  0.994  1.0
  La  La7  1  0.077  0.744  0.506  1.0
  Si  Si8  1  0.219  0.045  0.218  1.0
  Si  Si9  1  0.719  0.955  0.282  1.0
  Si  Si10  1  0.781  0.955  0.782  1.0
  Si  Si11  1  0.281  0.045  0.718  1.0
  S  S12  1  0.601  0.525  0.872  1.0
  S  S13  1  0.101  0.475  0.628  1.0
  S  S14  1  0.399  0.475  0.128  1.0
  S  S15  1  0.899  0.525  0.372  1.0
  S  S16  1  0.798  0.943  0.437  1.0
  S  S17  1  0.298  0.057  0.063  1.0
  S  S18  1  0.202  0.057  0.563  1.0
  S  S19  1  0.702  0.943  0.937  1.0
  S  S20  1  0.673  0.756  0.192  1.0
  S  S21  1  0.173  0.244  0.308  1.0
  S  S22  1  0.327  0.244  0.808  1.0
  S  S23  1  0.827  0.756  0.692  1.0
  S  S24  1  0.092  0.683  0.983  1.0
  S  S25  1  0.593  0.317  0.517  1.0
  S  S26  1  0.907  0.317  0.017  1.0
  S  S27  1  0.407  0.683  0.483  1.0
  S  S28  1  0.323  0.831  0.773  1.0
  S  S29  1  0.823  0.169  0.727  1.0
  S  S30  1  0.677  0.169  0.227  1.0
  S  S31  1  0.177  0.831  0.273  1.0
[/CIF]
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