The crystal structure described by Zr2N2S crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent N(1) and three equivalent S(1) atoms. N(1) is bonded to four equivalent Zr(1) atoms to form NZr4 tetrahedra that share corners with six equivalent S(1)Zr6 pentagonal pyramids, corners with six equivalent N(1)Zr4 tetrahedra, edges with three equivalent S(1)Zr6 pentagonal pyramids, and edges with three equivalent N(1)Zr4 tetrahedra. S(1) is bonded to six equivalent Zr(1) atoms to form distorted SZr6 pentagonal pyramids that share corners with twelve equivalent N(1)Zr4 tetrahedra, edges with six equivalent S(1)Zr6 pentagonal pyramids, and edges with six equivalent N(1)Zr4 tetrahedra. is represented by the CIF file [CIF]
data_Zr2SN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.619
_cell_length_b   3.619
_cell_length_c   12.868
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   145.982
_cell_formula_units_Z   2
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  0.333  0.667  0.602  1.0
  Zr  Zr1  1  0.667  0.333  0.102  1.0
  Zr  Zr2  1  0.667  0.333  0.398  1.0
  Zr  Zr3  1  0.333  0.667  0.898  1.0
  S  S4  1  0.000  0.000  0.250  1.0
  S  S5  1  0.000  0.000  0.750  1.0
  N  N6  1  0.667  0.333  0.568  1.0
  N  N7  1  0.333  0.667  0.068  1.0
  N  N8  1  0.333  0.667  0.432  1.0
  N  N9  1  0.667  0.333  0.932  1.0
[/CIF]
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The crystal structure described by Zr2N2S crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent N(1) and three equivalent S(1) atoms. N(1) is bonded to four equivalent Zr(1) atoms to form NZr4 tetrahedra that share corners with six equivalent S(1)Zr6 pentagonal pyramids, corners with six equivalent N(1)Zr4 tetrahedra, edges with three equivalent S(1)Zr6 pentagonal pyramids, and edges with three equivalent N(1)Zr4 tetrahedra. S(1) is bonded to six equivalent Zr(1) atoms to form distorted SZr6 pentagonal pyramids that share corners with twelve equivalent N(1)Zr4 tetrahedra, edges with six equivalent S(1)Zr6 pentagonal pyramids, and edges with six equivalent N(1)Zr4 tetrahedra. is represented by the CIF file [CIF]
data_Zr2SN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.619
_cell_length_b   3.619
_cell_length_c   12.868
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   145.982
_cell_formula_units_Z   2
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  0.333  0.667  0.602  1.0
  Zr  Zr1  1  0.667  0.333  0.102  1.0
  Zr  Zr2  1  0.667  0.333  0.398  1.0
  Zr  Zr3  1  0.333  0.667  0.898  1.0
  S  S4  1  0.000  0.000  0.250  1.0
  S  S5  1  0.000  0.000  0.750  1.0
  N  N6  1  0.667  0.333  0.568  1.0
  N  N7  1  0.333  0.667  0.068  1.0
  N  N8  1  0.333  0.667  0.432  1.0
  N  N9  1  0.667  0.333  0.932  1.0
[/CIF]
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