The structure described by SrZrN2 crystallizes in the tetragonal P4/nmm space group. Sr(1) is bonded to five equivalent N(2) atoms to form a mixture of corner and edge-sharing SrN5 square pyramids. Zr(1) is bonded in a 5-coordinate geometry to one N(2) and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Zr(1) atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent N(2)Sr5Zr octahedra, corners with four equivalent N(1)Zr4 trigonal pyramids, and edges with four equivalent N(1)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 69°. In the second N site, N(2) is bonded to five equivalent Sr(1) and one Zr(1) atom to form distorted NSr5Zr octahedra that share corners with four equivalent N(2)Sr5Zr octahedra, corners with four equivalent N(1)Zr4 trigonal pyramids, and edges with eight equivalent N(2)Sr5Zr octahedra. The corner-sharing octahedral tilt angles are 7°. is represented by the CIF file [CIF]
data_SrZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.060
_cell_length_b   4.060
_cell_length_c   8.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.462
_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
  Sr  Sr0  1  0.750  0.750  0.142  1.0
  Sr  Sr1  1  0.250  0.250  0.858  1.0
  Zr  Zr2  1  0.750  0.750  0.595  1.0
  Zr  Zr3  1  0.250  0.250  0.405  1.0
  N  N4  1  0.750  0.250  0.500  1.0
  N  N5  1  0.250  0.750  0.500  1.0
  N  N6  1  0.750  0.750  0.837  1.0
  N  N7  1  0.250  0.250  0.163  1.0
[/CIF]
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The structure described by SrZrN2 crystallizes in the tetragonal P4/nmm space group. Sr(1) is bonded to five equivalent N(2) atoms to form a mixture of corner and edge-sharing SrN5 square pyramids. Zr(1) is bonded in a 5-coordinate geometry to one N(2) and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Zr(1) atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent N(2)Sr5Zr octahedra, corners with four equivalent N(1)Zr4 trigonal pyramids, and edges with four equivalent N(1)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 69°. In the second N site, N(2) is bonded to five equivalent Sr(1) and one Zr(1) atom to form distorted NSr5Zr octahedra that share corners with four equivalent N(2)Sr5Zr octahedra, corners with four equivalent N(1)Zr4 trigonal pyramids, and edges with eight equivalent N(2)Sr5Zr octahedra. The corner-sharing octahedral tilt angles are 7°. is represented by the CIF file [CIF]
data_SrZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.060
_cell_length_b   4.060
_cell_length_c   8.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.462
_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
  Sr  Sr0  1  0.750  0.750  0.142  1.0
  Sr  Sr1  1  0.250  0.250  0.858  1.0
  Zr  Zr2  1  0.750  0.750  0.595  1.0
  Zr  Zr3  1  0.250  0.250  0.405  1.0
  N  N4  1  0.750  0.250  0.500  1.0
  N  N5  1  0.250  0.750  0.500  1.0
  N  N6  1  0.750  0.750  0.837  1.0
  N  N7  1  0.250  0.250  0.163  1.0
[/CIF]
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