The structure described by Ba3ZnNb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with nine equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Zn(1)O6 octahedra, and faces with five equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Zn(1)O6 octahedra, and faces with six equivalent Nb(1)O6 octahedra. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with five equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Nb(1), and one Zn(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nb(1) atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_Ba3Nb2ZnO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   5.871
_cell_length_c   7.212
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   215.309
_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  0.667  0.333  0.334  1.0
  Ba  Ba1  1  0.333  0.667  0.666  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.333  0.667  0.177  1.0
  Nb  Nb4  1  0.667  0.333  0.823  1.0
  Zn  Zn5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.828  0.172  0.676  1.0
  O  O7  1  0.828  0.656  0.676  1.0
  O  O8  1  0.344  0.172  0.676  1.0
  O  O9  1  0.656  0.828  0.324  1.0
  O  O10  1  0.172  0.344  0.324  1.0
  O  O11  1  0.172  0.828  0.324  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by Ba3ZnNb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with nine equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Zn(1)O6 octahedra, and faces with five equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Zn(1)O6 octahedra, and faces with six equivalent Nb(1)O6 octahedra. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with five equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Zn(1) is bonded to six equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Nb(1), and one Zn(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nb(1) atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_Ba3Nb2ZnO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   5.871
_cell_length_c   7.212
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   215.309
_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  0.667  0.333  0.334  1.0
  Ba  Ba1  1  0.333  0.667  0.666  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.333  0.667  0.177  1.0
  Nb  Nb4  1  0.667  0.333  0.823  1.0
  Zn  Zn5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.828  0.172  0.676  1.0
  O  O7  1  0.828  0.656  0.676  1.0
  O  O8  1  0.344  0.172  0.676  1.0
  O  O9  1  0.656  0.828  0.324  1.0
  O  O10  1  0.172  0.344  0.324  1.0
  O  O11  1  0.172  0.828  0.324  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.500  0.500  0.000  1.0
[/CIF]
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