The crystal structure described by Ba4Zr3TiO12 is (Cubic) Perovskite-derived structured and 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 O(1), four equivalent O(2), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with five equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Zr(2)O6 octahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form ZrO6 octahedra that share  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Zr site, Zr(2) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Zr(2)O6 octahedra, and faces with eight equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ti(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Zr(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. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(2) and two equivalent Zr(2) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(1), one Zr(1), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(2), one Zr(1), and one Zr(2) atom. is represented by the CIF card [CIF]
data_Ba4Zr3TiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.216
_cell_length_b   4.216
_cell_length_c   16.781
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.235
_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  0.884  1.0
  Ba  Ba1  1  0.000  0.000  0.116  1.0
  Ba  Ba2  1  0.000  0.000  0.373  1.0
  Ba  Ba3  1  0.000  0.000  0.627  1.0
  Zr  Zr4  1  0.500  0.500  0.246  1.0
  Zr  Zr5  1  0.500  0.500  0.500  1.0
  Zr  Zr6  1  0.500  0.500  0.754  1.0
  Ti  Ti7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.000  0.500  0.247  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.000  0.500  0.753  1.0
  O  O12  1  0.500  0.500  0.884  1.0
  O  O13  1  0.500  0.500  0.116  1.0
  O  O14  1  0.500  0.500  0.373  1.0
  O  O15  1  0.500  0.500  0.627  1.0
  O  O16  1  0.500  0.000  0.000  1.0
  O  O17  1  0.500  0.000  0.247  1.0
  O  O18  1  0.500  0.000  0.500  1.0
  O  O19  1  0.500  0.000  0.753  1.0
[/CIF]
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The crystal structure described by Ba4Zr3TiO12 is (Cubic) Perovskite-derived structured and 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 O(1), four equivalent O(2), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with five equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Zr(2)O6 octahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form ZrO6 octahedra that share  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Zr site, Zr(2) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Zr(2)O6 octahedra, and faces with eight equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ti(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Zr(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. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(2) and two equivalent Zr(2) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(1), one Zr(1), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(2), one Zr(1), and one Zr(2) atom. is represented by the CIF card [CIF]
data_Ba4Zr3TiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.216
_cell_length_b   4.216
_cell_length_c   16.781
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.235
_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  0.884  1.0
  Ba  Ba1  1  0.000  0.000  0.116  1.0
  Ba  Ba2  1  0.000  0.000  0.373  1.0
  Ba  Ba3  1  0.000  0.000  0.627  1.0
  Zr  Zr4  1  0.500  0.500  0.246  1.0
  Zr  Zr5  1  0.500  0.500  0.500  1.0
  Zr  Zr6  1  0.500  0.500  0.754  1.0
  Ti  Ti7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.000  0.500  0.247  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.000  0.500  0.753  1.0
  O  O12  1  0.500  0.500  0.884  1.0
  O  O13  1  0.500  0.500  0.116  1.0
  O  O14  1  0.500  0.500  0.373  1.0
  O  O15  1  0.500  0.500  0.627  1.0
  O  O16  1  0.500  0.000  0.000  1.0
  O  O17  1  0.500  0.000  0.247  1.0
  O  O18  1  0.500  0.000  0.500  1.0
  O  O19  1  0.500  0.000  0.753  1.0
[/CIF]
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