The material described by Zr4N2S3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent N(1), one S(1), and two equivalent S(2) atoms to form distorted ZrS3N3 octahedra that share  a cornercorner with one Zr(1)S3N3 octahedra, corners with three equivalent Zr(2)S5N octahedra, edges with four equivalent Zr(1)S3N3 octahedra, and edges with five equivalent Zr(2)S5N octahedra. The corner-sharing octahedral tilt angles range from 0-37°. In the second Zr site, Zr(2) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form distorted ZrS5N octahedra that share corners with two equivalent Zr(2)S5N octahedra, corners with three equivalent Zr(1)S3N3 octahedra, edges with five equivalent Zr(1)S3N3 octahedra, and edges with five equivalent Zr(2)S5N octahedra. The corner-sharing octahedral tilt angles range from 0-37°. N(1) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form NZr4 tetrahedra that share  a cornercorner with one S(1)Zr6 octahedra, corners with seven equivalent S(2)Zr5 square pyramids, corners with two equivalent N(1)Zr4 tetrahedra, edges with two equivalent S(1)Zr6 octahedra,  an edgeedge with one S(2)Zr5 square pyramid, and edges with two equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form SZr6 octahedra that share corners with four equivalent S(2)Zr5 square pyramids, corners with two equivalent N(1)Zr4 tetrahedra, edges with two equivalent S(1)Zr6 octahedra, edges with six equivalent S(2)Zr5 square pyramids, and edges with four equivalent N(1)Zr4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Zr(1) and three equivalent Zr(2) atoms to form SZr5 square pyramids that share corners with two equivalent S(1)Zr6 octahedra, corners with seven equivalent N(1)Zr4 tetrahedra, edges with three equivalent S(1)Zr6 octahedra, edges with four equivalent S(2)Zr5 square pyramids, and  an edgeedge with one N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the CIF card [CIF]
data_Zr4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.330
_cell_length_b   3.494
_cell_length_c   9.549
_cell_angle_alpha   90.000
_cell_angle_beta   52.012
_cell_angle_gamma   73.979
_symmetry_Int_Tables_number   1
_cell_volume   155.889
_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
  Zr  Zr0  1  0.233  0.884  0.655  1.0
  Zr  Zr1  1  0.767  0.116  0.345  1.0
  Zr  Zr2  1  0.594  0.703  0.098  1.0
  Zr  Zr3  1  0.406  0.297  0.902  1.0
  S  S4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.823  0.588  0.741  1.0
  S  S6  1  0.177  0.412  0.259  1.0
  N  N7  1  0.542  0.729  0.365  1.0
  N  N8  1  0.458  0.271  0.635  1.0
[/CIF]
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The material described by Zr4N2S3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent N(1), one S(1), and two equivalent S(2) atoms to form distorted ZrS3N3 octahedra that share  a cornercorner with one Zr(1)S3N3 octahedra, corners with three equivalent Zr(2)S5N octahedra, edges with four equivalent Zr(1)S3N3 octahedra, and edges with five equivalent Zr(2)S5N octahedra. The corner-sharing octahedral tilt angles range from 0-37°. In the second Zr site, Zr(2) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form distorted ZrS5N octahedra that share corners with two equivalent Zr(2)S5N octahedra, corners with three equivalent Zr(1)S3N3 octahedra, edges with five equivalent Zr(1)S3N3 octahedra, and edges with five equivalent Zr(2)S5N octahedra. The corner-sharing octahedral tilt angles range from 0-37°. N(1) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form NZr4 tetrahedra that share  a cornercorner with one S(1)Zr6 octahedra, corners with seven equivalent S(2)Zr5 square pyramids, corners with two equivalent N(1)Zr4 tetrahedra, edges with two equivalent S(1)Zr6 octahedra,  an edgeedge with one S(2)Zr5 square pyramid, and edges with two equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form SZr6 octahedra that share corners with four equivalent S(2)Zr5 square pyramids, corners with two equivalent N(1)Zr4 tetrahedra, edges with two equivalent S(1)Zr6 octahedra, edges with six equivalent S(2)Zr5 square pyramids, and edges with four equivalent N(1)Zr4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Zr(1) and three equivalent Zr(2) atoms to form SZr5 square pyramids that share corners with two equivalent S(1)Zr6 octahedra, corners with seven equivalent N(1)Zr4 tetrahedra, edges with three equivalent S(1)Zr6 octahedra, edges with four equivalent S(2)Zr5 square pyramids, and  an edgeedge with one N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the CIF card [CIF]
data_Zr4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.330
_cell_length_b   3.494
_cell_length_c   9.549
_cell_angle_alpha   90.000
_cell_angle_beta   52.012
_cell_angle_gamma   73.979
_symmetry_Int_Tables_number   1
_cell_volume   155.889
_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
  Zr  Zr0  1  0.233  0.884  0.655  1.0
  Zr  Zr1  1  0.767  0.116  0.345  1.0
  Zr  Zr2  1  0.594  0.703  0.098  1.0
  Zr  Zr3  1  0.406  0.297  0.902  1.0
  S  S4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.823  0.588  0.741  1.0
  S  S6  1  0.177  0.412  0.259  1.0
  N  N7  1  0.542  0.729  0.365  1.0
  N  N8  1  0.458  0.271  0.635  1.0
[/CIF]
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