The material structure described by Ba4TiTa2ZnO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ta(1)O6 octahedra, faces with two equivalent Ta(2)O6 octahedra, and faces with two equivalent Zn(1)O6 octahedra. Ti(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Ta(1), and one Zn(1) atom to form a mixture of distorted edge, face, and corner-sharing OBa4TaZn octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ti(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ta(2), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ti(1), and one Ta(1) atom. is represented by the CIF card [CIF]
data_Ba4Ta2TiZnO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.812
_cell_length_b   5.812
_cell_length_c   8.229
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.991
_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  0.500  0.000  0.743  1.0
  Ba  Ba1  1  0.000  0.500  0.743  1.0
  Ba  Ba2  1  0.500  0.000  0.257  1.0
  Ba  Ba3  1  0.000  0.500  0.257  1.0
  Ta  Ta4  1  0.500  0.500  0.500  1.0
  Ta  Ta5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.500  0.500  0.000  1.0
  Zn  Zn7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.260  0.260  0.500  1.0
  O  O9  1  0.740  0.740  0.500  1.0
  O  O10  1  0.252  0.252  0.000  1.0
  O  O11  1  0.748  0.748  0.000  1.0
  O  O12  1  0.000  0.000  0.763  1.0
  O  O13  1  0.500  0.500  0.756  1.0
  O  O14  1  0.000  0.000  0.237  1.0
  O  O15  1  0.500  0.500  0.244  1.0
  O  O16  1  0.260  0.740  0.500  1.0
  O  O17  1  0.740  0.260  0.500  1.0
  O  O18  1  0.252  0.748  0.000  1.0
  O  O19  1  0.748  0.252  0.000  1.0
[/CIF]
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The material structure described by Ba4TiTa2ZnO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ta(1)O6 octahedra, faces with two equivalent Ta(2)O6 octahedra, and faces with two equivalent Zn(1)O6 octahedra. Ti(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Ta(1), and one Zn(1) atom to form a mixture of distorted edge, face, and corner-sharing OBa4TaZn octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ti(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ta(2), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ti(1), and one Ta(1) atom. is represented by the CIF card [CIF]
data_Ba4Ta2TiZnO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.812
_cell_length_b   5.812
_cell_length_c   8.229
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.991
_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  0.500  0.000  0.743  1.0
  Ba  Ba1  1  0.000  0.500  0.743  1.0
  Ba  Ba2  1  0.500  0.000  0.257  1.0
  Ba  Ba3  1  0.000  0.500  0.257  1.0
  Ta  Ta4  1  0.500  0.500  0.500  1.0
  Ta  Ta5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.500  0.500  0.000  1.0
  Zn  Zn7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.260  0.260  0.500  1.0
  O  O9  1  0.740  0.740  0.500  1.0
  O  O10  1  0.252  0.252  0.000  1.0
  O  O11  1  0.748  0.748  0.000  1.0
  O  O12  1  0.000  0.000  0.763  1.0
  O  O13  1  0.500  0.500  0.756  1.0
  O  O14  1  0.000  0.000  0.237  1.0
  O  O15  1  0.500  0.500  0.244  1.0
  O  O16  1  0.260  0.740  0.500  1.0
  O  O17  1  0.740  0.260  0.500  1.0
  O  O18  1  0.252  0.748  0.000  1.0
  O  O19  1  0.748  0.252  0.000  1.0
[/CIF]
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