The material structure described by La3NS3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 1-coordinate geometry to one N(1), one S(3), two equivalent S(1), and three equivalent S(2) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one N(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third La site, La(3) is bonded in a 7-coordinate geometry to two equivalent N(1), one S(1), one S(2), and three equivalent S(3) atoms. N(1) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form NLa4 tetrahedra that share corners with three equivalent S(2)La6 octahedra, corners with three equivalent S(3)La6 octahedra, corners with two equivalent N(1)La4 tetrahedra, edges with two equivalent S(2)La6 octahedra, and edges with three equivalent S(3)La6 octahedra. The corner-sharing octahedral tilt angles range from 17-51°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(3), two equivalent La(1), and two equivalent La(2) atoms. In the second S site, S(2) is bonded to one La(3), two equivalent La(2), and three equivalent La(1) atoms to form SLa6 octahedra that share corners with seven equivalent S(3)La6 octahedra, corners with three equivalent N(1)La4 tetrahedra, edges with four equivalent S(2)La6 octahedra, edges with two equivalent N(1)La4 tetrahedra, and  a faceface with one S(3)La6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the third S site, S(3) is bonded to one La(1), two equivalent La(2), and three equivalent La(3) atoms to form distorted SLa6 octahedra that share corners with seven equivalent S(2)La6 octahedra, corners with three equivalent N(1)La4 tetrahedra, edges with four equivalent S(3)La6 octahedra, edges with three equivalent N(1)La4 tetrahedra, and  a faceface with one S(2)La6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.171
_cell_length_b   12.240
_cell_length_c   13.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   676.804
_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  0.750  0.405  0.874  1.0
  La  La1  1  0.750  0.271  0.630  1.0
  La  La2  1  0.250  0.229  0.130  1.0
  La  La3  1  0.250  0.095  0.374  1.0
  La  La4  1  0.750  0.966  0.153  1.0
  La  La5  1  0.750  0.466  0.347  1.0
  La  La6  1  0.250  0.729  0.370  1.0
  La  La7  1  0.750  0.771  0.870  1.0
  La  La8  1  0.250  0.534  0.653  1.0
  La  La9  1  0.750  0.905  0.626  1.0
  La  La10  1  0.250  0.595  0.126  1.0
  La  La11  1  0.250  0.034  0.847  1.0
  S  S12  1  0.250  0.266  0.795  1.0
  S  S13  1  0.250  0.572  0.893  1.0
  S  S14  1  0.250  0.855  0.002  1.0
  S  S15  1  0.750  0.734  0.205  1.0
  S  S16  1  0.750  0.145  0.998  1.0
  S  S17  1  0.750  0.928  0.393  1.0
  S  S18  1  0.250  0.766  0.705  1.0
  S  S19  1  0.750  0.645  0.502  1.0
  S  S20  1  0.250  0.355  0.498  1.0
  S  S21  1  0.750  0.428  0.107  1.0
  S  S22  1  0.250  0.072  0.607  1.0
  S  S23  1  0.750  0.234  0.295  1.0
  N  N24  1  0.750  0.945  0.798  1.0
  N  N25  1  0.250  0.555  0.298  1.0
  N  N26  1  0.750  0.445  0.702  1.0
  N  N27  1  0.250  0.055  0.202  1.0
[/CIF]
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The material structure described by La3NS3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 1-coordinate geometry to one N(1), one S(3), two equivalent S(1), and three equivalent S(2) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one N(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third La site, La(3) is bonded in a 7-coordinate geometry to two equivalent N(1), one S(1), one S(2), and three equivalent S(3) atoms. N(1) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form NLa4 tetrahedra that share corners with three equivalent S(2)La6 octahedra, corners with three equivalent S(3)La6 octahedra, corners with two equivalent N(1)La4 tetrahedra, edges with two equivalent S(2)La6 octahedra, and edges with three equivalent S(3)La6 octahedra. The corner-sharing octahedral tilt angles range from 17-51°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(3), two equivalent La(1), and two equivalent La(2) atoms. In the second S site, S(2) is bonded to one La(3), two equivalent La(2), and three equivalent La(1) atoms to form SLa6 octahedra that share corners with seven equivalent S(3)La6 octahedra, corners with three equivalent N(1)La4 tetrahedra, edges with four equivalent S(2)La6 octahedra, edges with two equivalent N(1)La4 tetrahedra, and  a faceface with one S(3)La6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the third S site, S(3) is bonded to one La(1), two equivalent La(2), and three equivalent La(3) atoms to form distorted SLa6 octahedra that share corners with seven equivalent S(2)La6 octahedra, corners with three equivalent N(1)La4 tetrahedra, edges with four equivalent S(3)La6 octahedra, edges with three equivalent N(1)La4 tetrahedra, and  a faceface with one S(2)La6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.171
_cell_length_b   12.240
_cell_length_c   13.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   676.804
_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  0.750  0.405  0.874  1.0
  La  La1  1  0.750  0.271  0.630  1.0
  La  La2  1  0.250  0.229  0.130  1.0
  La  La3  1  0.250  0.095  0.374  1.0
  La  La4  1  0.750  0.966  0.153  1.0
  La  La5  1  0.750  0.466  0.347  1.0
  La  La6  1  0.250  0.729  0.370  1.0
  La  La7  1  0.750  0.771  0.870  1.0
  La  La8  1  0.250  0.534  0.653  1.0
  La  La9  1  0.750  0.905  0.626  1.0
  La  La10  1  0.250  0.595  0.126  1.0
  La  La11  1  0.250  0.034  0.847  1.0
  S  S12  1  0.250  0.266  0.795  1.0
  S  S13  1  0.250  0.572  0.893  1.0
  S  S14  1  0.250  0.855  0.002  1.0
  S  S15  1  0.750  0.734  0.205  1.0
  S  S16  1  0.750  0.145  0.998  1.0
  S  S17  1  0.750  0.928  0.393  1.0
  S  S18  1  0.250  0.766  0.705  1.0
  S  S19  1  0.750  0.645  0.502  1.0
  S  S20  1  0.250  0.355  0.498  1.0
  S  S21  1  0.750  0.428  0.107  1.0
  S  S22  1  0.250  0.072  0.607  1.0
  S  S23  1  0.750  0.234  0.295  1.0
  N  N24  1  0.750  0.945  0.798  1.0
  N  N25  1  0.250  0.555  0.298  1.0
  N  N26  1  0.750  0.445  0.702  1.0
  N  N27  1  0.250  0.055  0.202  1.0
[/CIF]
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