The material described by Sm4N2S3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to three equivalent N(1), one S(1), and two equivalent S(2) atoms. In the second Sm site, Sm(2) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing SmS5N octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to one Sm(2) and three equivalent Sm(1) atoms to form NSm4 tetrahedra that share  a cornercorner with one S(1)Sm6 octahedra, corners with seven equivalent S(2)Sm5 square pyramids, corners with two equivalent N(1)Sm4 tetrahedra, edges with two equivalent S(1)Sm6 octahedra,  an edgeedge with one S(2)Sm5 square pyramid, and edges with two equivalent N(1)Sm4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sm(1) and four equivalent Sm(2) atoms to form SSm6 octahedra that share corners with four equivalent S(2)Sm5 square pyramids, corners with two equivalent N(1)Sm4 tetrahedra, edges with two equivalent S(1)Sm6 octahedra, edges with six equivalent S(2)Sm5 square pyramids, and edges with four equivalent N(1)Sm4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Sm(1) and three equivalent Sm(2) atoms to form SSm5 square pyramids that share corners with two equivalent S(1)Sm6 octahedra, corners with seven equivalent N(1)Sm4 tetrahedra, edges with three equivalent S(1)Sm6 octahedra, edges with four equivalent S(2)Sm5 square pyramids, and  an edgeedge with one N(1)Sm4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.928
_cell_length_b   6.911
_cell_length_c   8.147
_cell_angle_alpha   84.357
_cell_angle_beta   76.051
_cell_angle_gamma   73.486
_symmetry_Int_Tables_number   1
_cell_volume   205.717
_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
  Sm  Sm0  1  0.244  0.865  0.647  1.0
  Sm  Sm1  1  0.756  0.135  0.353  1.0
  Sm  Sm2  1  0.563  0.729  0.144  1.0
  Sm  Sm3  1  0.437  0.271  0.856  1.0
  S  S4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.830  0.558  0.781  1.0
  S  S6  1  0.170  0.442  0.219  1.0
  N  N7  1  0.354  0.931  0.360  1.0
  N  N8  1  0.646  0.069  0.640  1.0
[/CIF]
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The material described by Sm4N2S3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to three equivalent N(1), one S(1), and two equivalent S(2) atoms. In the second Sm site, Sm(2) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing SmS5N octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to one Sm(2) and three equivalent Sm(1) atoms to form NSm4 tetrahedra that share  a cornercorner with one S(1)Sm6 octahedra, corners with seven equivalent S(2)Sm5 square pyramids, corners with two equivalent N(1)Sm4 tetrahedra, edges with two equivalent S(1)Sm6 octahedra,  an edgeedge with one S(2)Sm5 square pyramid, and edges with two equivalent N(1)Sm4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sm(1) and four equivalent Sm(2) atoms to form SSm6 octahedra that share corners with four equivalent S(2)Sm5 square pyramids, corners with two equivalent N(1)Sm4 tetrahedra, edges with two equivalent S(1)Sm6 octahedra, edges with six equivalent S(2)Sm5 square pyramids, and edges with four equivalent N(1)Sm4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Sm(1) and three equivalent Sm(2) atoms to form SSm5 square pyramids that share corners with two equivalent S(1)Sm6 octahedra, corners with seven equivalent N(1)Sm4 tetrahedra, edges with three equivalent S(1)Sm6 octahedra, edges with four equivalent S(2)Sm5 square pyramids, and  an edgeedge with one N(1)Sm4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.928
_cell_length_b   6.911
_cell_length_c   8.147
_cell_angle_alpha   84.357
_cell_angle_beta   76.051
_cell_angle_gamma   73.486
_symmetry_Int_Tables_number   1
_cell_volume   205.717
_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
  Sm  Sm0  1  0.244  0.865  0.647  1.0
  Sm  Sm1  1  0.756  0.135  0.353  1.0
  Sm  Sm2  1  0.563  0.729  0.144  1.0
  Sm  Sm3  1  0.437  0.271  0.856  1.0
  S  S4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.830  0.558  0.781  1.0
  S  S6  1  0.170  0.442  0.219  1.0
  N  N7  1  0.354  0.931  0.360  1.0
  N  N8  1  0.646  0.069  0.640  1.0
[/CIF]
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