The structure described by Zr2AgN3 crystallizes in the trigonal P3_121 space group. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Zr(1) atoms to form NZr6 octahedra that share corners with six equivalent N(2)Zr3Ag tetrahedra, edges with six equivalent N(1)Zr6 octahedra, and edges with six equivalent N(2)Zr3Ag tetrahedra. In the second N site, N(2) is bonded to three equivalent Zr(1) and one Ag(1) atom to form NZr3Ag tetrahedra that share corners with three equivalent N(1)Zr6 octahedra, corners with seven equivalent N(2)Zr3Ag tetrahedra, and edges with three equivalent N(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the CIF card [CIF]
data_Zr2AgN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.344
_cell_length_b   3.344
_cell_length_c   26.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   258.588
_cell_formula_units_Z   3
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  0.666  0.990  0.113  1.0
  Zr  Zr1  1  0.324  0.334  0.779  1.0
  Zr  Zr2  1  0.010  0.676  0.446  1.0
  Zr  Zr3  1  0.334  0.324  0.221  1.0
  Zr  Zr4  1  0.990  0.666  0.887  1.0
  Zr  Zr5  1  0.676  0.010  0.554  1.0
  Ag  Ag6  1  0.000  0.673  0.667  1.0
  Ag  Ag7  1  0.673  0.000  0.333  1.0
  Ag  Ag8  1  0.327  0.327  0.000  1.0
  N  N9  1  0.000  0.657  0.167  1.0
  N  N10  1  0.657  0.000  0.833  1.0
  N  N11  1  0.343  0.343  0.500  1.0
  N  N12  1  0.677  0.010  0.412  1.0
  N  N13  1  0.333  0.323  0.079  1.0
  N  N14  1  0.990  0.667  0.746  1.0
  N  N15  1  0.323  0.333  0.921  1.0
  N  N16  1  0.010  0.677  0.588  1.0
  N  N17  1  0.667  0.990  0.254  1.0
[/CIF]
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The structure described by Zr2AgN3 crystallizes in the trigonal P3_121 space group. Zr(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form a mixture of corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Zr(1) atoms to form NZr6 octahedra that share corners with six equivalent N(2)Zr3Ag tetrahedra, edges with six equivalent N(1)Zr6 octahedra, and edges with six equivalent N(2)Zr3Ag tetrahedra. In the second N site, N(2) is bonded to three equivalent Zr(1) and one Ag(1) atom to form NZr3Ag tetrahedra that share corners with three equivalent N(1)Zr6 octahedra, corners with seven equivalent N(2)Zr3Ag tetrahedra, and edges with three equivalent N(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the CIF card [CIF]
data_Zr2AgN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.344
_cell_length_b   3.344
_cell_length_c   26.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   258.588
_cell_formula_units_Z   3
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  0.666  0.990  0.113  1.0
  Zr  Zr1  1  0.324  0.334  0.779  1.0
  Zr  Zr2  1  0.010  0.676  0.446  1.0
  Zr  Zr3  1  0.334  0.324  0.221  1.0
  Zr  Zr4  1  0.990  0.666  0.887  1.0
  Zr  Zr5  1  0.676  0.010  0.554  1.0
  Ag  Ag6  1  0.000  0.673  0.667  1.0
  Ag  Ag7  1  0.673  0.000  0.333  1.0
  Ag  Ag8  1  0.327  0.327  0.000  1.0
  N  N9  1  0.000  0.657  0.167  1.0
  N  N10  1  0.657  0.000  0.833  1.0
  N  N11  1  0.343  0.343  0.500  1.0
  N  N12  1  0.677  0.010  0.412  1.0
  N  N13  1  0.333  0.323  0.079  1.0
  N  N14  1  0.990  0.667  0.746  1.0
  N  N15  1  0.323  0.333  0.921  1.0
  N  N16  1  0.010  0.677  0.588  1.0
  N  N17  1  0.667  0.990  0.254  1.0
[/CIF]
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