The structure described by Ba3ZnN2O crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent N(1) and one O(1) atom to form BaN4O square pyramids that share corners with five equivalent Ba(1)N4O square pyramids, edges with four equivalent Ba(2)N2O4 octahedra, and edges with four equivalent Ba(1)N4O square pyramids. In the second Ba site, Ba(2) is bonded to two equivalent N(1) and four equivalent O(1) atoms to form BaN2O4 octahedra that share corners with four equivalent Ba(2)N2O4 octahedra, edges with four equivalent Ba(2)N2O4 octahedra, and edges with eight equivalent Ba(1)N4O square pyramids. The corner-sharing octahedra are not tilted. Zn(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Ba(2), four equivalent Ba(1), and one Zn(1) atom to form distorted NBa5Zn octahedra that share corners with six equivalent N(1)Ba5Zn octahedra, edges with four equivalent N(1)Ba5Zn octahedra, and edges with four equivalent O(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form OBa6 octahedra that share corners with four equivalent O(1)Ba6 octahedra, edges with four equivalent O(1)Ba6 octahedra, and edges with eight equivalent N(1)Ba5Zn octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ba3ZnN2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.150
_cell_length_b   4.150
_cell_length_c   9.293
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   160.028
_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
  Ba  Ba0  1  0.000  0.000  0.218  1.0
  Ba  Ba1  1  0.000  0.000  0.782  1.0
  Ba  Ba2  1  0.500  0.500  0.500  1.0
  Zn  Zn3  1  0.500  0.500  0.000  1.0
  N  N4  1  0.500  0.500  0.801  1.0
  N  N5  1  0.500  0.500  0.199  1.0
  O  O6  1  0.000  0.000  0.500  1.0
[/CIF]
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The structure described by Ba3ZnN2O crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent N(1) and one O(1) atom to form BaN4O square pyramids that share corners with five equivalent Ba(1)N4O square pyramids, edges with four equivalent Ba(2)N2O4 octahedra, and edges with four equivalent Ba(1)N4O square pyramids. In the second Ba site, Ba(2) is bonded to two equivalent N(1) and four equivalent O(1) atoms to form BaN2O4 octahedra that share corners with four equivalent Ba(2)N2O4 octahedra, edges with four equivalent Ba(2)N2O4 octahedra, and edges with eight equivalent Ba(1)N4O square pyramids. The corner-sharing octahedra are not tilted. Zn(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Ba(2), four equivalent Ba(1), and one Zn(1) atom to form distorted NBa5Zn octahedra that share corners with six equivalent N(1)Ba5Zn octahedra, edges with four equivalent N(1)Ba5Zn octahedra, and edges with four equivalent O(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form OBa6 octahedra that share corners with four equivalent O(1)Ba6 octahedra, edges with four equivalent O(1)Ba6 octahedra, and edges with eight equivalent N(1)Ba5Zn octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ba3ZnN2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.150
_cell_length_b   4.150
_cell_length_c   9.293
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   160.028
_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
  Ba  Ba0  1  0.000  0.000  0.218  1.0
  Ba  Ba1  1  0.000  0.000  0.782  1.0
  Ba  Ba2  1  0.500  0.500  0.500  1.0
  Zn  Zn3  1  0.500  0.500  0.000  1.0
  N  N4  1  0.500  0.500  0.801  1.0
  N  N5  1  0.500  0.500  0.199  1.0
  O  O6  1  0.000  0.000  0.500  1.0
[/CIF]
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