The material described by NaZr2N2SCl crystallizes in the trigonal R3m space group. Na(1) is bonded to three equivalent S(1) and three equivalent Cl(1) atoms to form NaS3Cl3 octahedra that share corners with three equivalent Zr(1)N4Cl3 trigonal pyramids, edges with six equivalent Na(1)S3Cl3 octahedra, and edges with three equivalent Zr(1)N4Cl3 trigonal pyramids. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), three equivalent N(2), and three equivalent Cl(1) atoms to form distorted ZrN4Cl3 trigonal pyramids that share corners with three equivalent Na(1)S3Cl3 octahedra, edges with three equivalent Na(1)S3Cl3 octahedra, and edges with six equivalent Zr(1)N4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one N(2), three equivalent N(1), and three equivalent S(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1) and three equivalent Zr(2) atoms to form NZr4 tetrahedra that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with six equivalent N(1)Zr4 tetrahedra, edges with three equivalent S(1)Na3Zr3 octahedra, and edges with three equivalent N(2)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 24-45°. In the second N site, N(2) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form NZr4 trigonal pyramids that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with six equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent Cl(1)Na3Zr3 octahedra, and edges with three equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-51°. S(1) is bonded to three equivalent Na(1) and three equivalent Zr(2) atoms to form SNa3Zr3 octahedra that share corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent Cl(1)Na3Zr3 octahedra, edges with six equivalent S(1)Na3Zr3 octahedra, and edges with three equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. Cl(1) is bonded to three equivalent Na(1) and three equivalent Zr(1) atoms to form distorted ClNa3Zr3 octahedra that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent S(1)Na3Zr3 octahedra, edges with six equivalent Cl(1)Na3Zr3 octahedra, and edges with three equivalent N(2)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_NaZr2SN2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.328
_cell_length_b   10.328
_cell_length_c   10.328
_cell_angle_alpha   20.562
_cell_angle_beta   20.562
_cell_angle_gamma   20.562
_symmetry_Int_Tables_number   1
_cell_volume   118.950
_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
  Na  Na0  1  0.004  0.004  0.004  1.0
  Zr  Zr1  1  0.205  0.205  0.205  1.0
  Zr  Zr2  1  0.785  0.785  0.785  1.0
  S  S3  1  0.396  0.396  0.396  1.0
  N  N4  1  0.137  0.137  0.137  1.0
  N  N5  1  0.863  0.863  0.863  1.0
  Cl  Cl6  1  0.609  0.609  0.609  1.0
[/CIF]
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The material described by NaZr2N2SCl crystallizes in the trigonal R3m space group. Na(1) is bonded to three equivalent S(1) and three equivalent Cl(1) atoms to form NaS3Cl3 octahedra that share corners with three equivalent Zr(1)N4Cl3 trigonal pyramids, edges with six equivalent Na(1)S3Cl3 octahedra, and edges with three equivalent Zr(1)N4Cl3 trigonal pyramids. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), three equivalent N(2), and three equivalent Cl(1) atoms to form distorted ZrN4Cl3 trigonal pyramids that share corners with three equivalent Na(1)S3Cl3 octahedra, edges with three equivalent Na(1)S3Cl3 octahedra, and edges with six equivalent Zr(1)N4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one N(2), three equivalent N(1), and three equivalent S(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1) and three equivalent Zr(2) atoms to form NZr4 tetrahedra that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with six equivalent N(1)Zr4 tetrahedra, edges with three equivalent S(1)Na3Zr3 octahedra, and edges with three equivalent N(2)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 24-45°. In the second N site, N(2) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form NZr4 trigonal pyramids that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with six equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent Cl(1)Na3Zr3 octahedra, and edges with three equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-51°. S(1) is bonded to three equivalent Na(1) and three equivalent Zr(2) atoms to form SNa3Zr3 octahedra that share corners with three equivalent Cl(1)Na3Zr3 octahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent Cl(1)Na3Zr3 octahedra, edges with six equivalent S(1)Na3Zr3 octahedra, and edges with three equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. Cl(1) is bonded to three equivalent Na(1) and three equivalent Zr(1) atoms to form distorted ClNa3Zr3 octahedra that share corners with three equivalent S(1)Na3Zr3 octahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 trigonal pyramids, edges with three equivalent S(1)Na3Zr3 octahedra, edges with six equivalent Cl(1)Na3Zr3 octahedra, and edges with three equivalent N(2)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_NaZr2SN2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.328
_cell_length_b   10.328
_cell_length_c   10.328
_cell_angle_alpha   20.562
_cell_angle_beta   20.562
_cell_angle_gamma   20.562
_symmetry_Int_Tables_number   1
_cell_volume   118.950
_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
  Na  Na0  1  0.004  0.004  0.004  1.0
  Zr  Zr1  1  0.205  0.205  0.205  1.0
  Zr  Zr2  1  0.785  0.785  0.785  1.0
  S  S3  1  0.396  0.396  0.396  1.0
  N  N4  1  0.137  0.137  0.137  1.0
  N  N5  1  0.863  0.863  0.863  1.0
  Cl  Cl6  1  0.609  0.609  0.609  1.0
[/CIF]
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