The compound described by BaSr3Zr2Ti2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Zr(1)O6 octahedra,  a faceface with one Ti(2)O6 octahedra, faces with three equivalent Zr(2)O6 octahedra, and faces with three equivalent Ti(1)O6 octahedra. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Zr(1)O6 octahedra,  a faceface with one Zr(2)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Ti(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Zr(2)O6 octahedra,  a faceface with one Ti(1)O6 octahedra, faces with three equivalent Zr(1)O6 octahedra, and faces with three equivalent Ti(2)O6 octahedra. In the third Sr site, Sr(3) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Ti(1)O6 octahedra,  a faceface with one Ti(2)O6 octahedra, faces with three equivalent Zr(1)O6 octahedra, and faces with three equivalent Zr(2)O6 octahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, and faces with three equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Zr site, Zr(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Sr(2)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, and faces with three equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Sr(1), one Sr(3), one Zr(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Sr(2), two equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Zr(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Sr(2), two equivalent Sr(3), one Zr(1), and one Zr(2) atom. is represented by the CIF file [CIF]
data_BaSr3Zr2Ti2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.031
_cell_length_b   10.031
_cell_length_c   10.031
_cell_angle_alpha   33.469
_cell_angle_beta   33.469
_cell_angle_gamma   33.469
_symmetry_Int_Tables_number   1
_cell_volume   273.420
_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  0.378  0.378  0.378  1.0
  Sr  Sr1  1  0.125  0.125  0.125  1.0
  Sr  Sr2  1  0.871  0.871  0.871  1.0
  Sr  Sr3  1  0.624  0.624  0.624  1.0
  Zr  Zr4  1  0.247  0.247  0.247  1.0
  Zr  Zr5  1  0.002  0.002  0.002  1.0
  Ti  Ti6  1  0.753  0.753  0.753  1.0
  Ti  Ti7  1  0.499  0.499  0.499  1.0
  O  O8  1  0.390  0.872  0.872  1.0
  O  O9  1  0.122  0.628  0.628  1.0
  O  O10  1  0.859  0.378  0.378  1.0
  O  O11  1  0.626  0.122  0.122  1.0
  O  O12  1  0.628  0.628  0.122  1.0
  O  O13  1  0.378  0.378  0.859  1.0
  O  O14  1  0.122  0.122  0.626  1.0
  O  O15  1  0.872  0.872  0.390  1.0
  O  O16  1  0.628  0.122  0.628  1.0
  O  O17  1  0.378  0.859  0.378  1.0
  O  O18  1  0.122  0.626  0.122  1.0
  O  O19  1  0.872  0.390  0.872  1.0
[/CIF]
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The compound described by BaSr3Zr2Ti2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Zr(1)O6 octahedra,  a faceface with one Ti(2)O6 octahedra, faces with three equivalent Zr(2)O6 octahedra, and faces with three equivalent Ti(1)O6 octahedra. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Zr(1)O6 octahedra,  a faceface with one Zr(2)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Ti(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Zr(2)O6 octahedra,  a faceface with one Ti(1)O6 octahedra, faces with three equivalent Zr(1)O6 octahedra, and faces with three equivalent Ti(2)O6 octahedra. In the third Sr site, Sr(3) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Ti(1)O6 octahedra,  a faceface with one Ti(2)O6 octahedra, faces with three equivalent Zr(1)O6 octahedra, and faces with three equivalent Zr(2)O6 octahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, and faces with three equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Zr site, Zr(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Sr(2)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Sr(3)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, and faces with three equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Sr(1), one Sr(3), one Zr(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Sr(2), two equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Zr(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Sr(2), two equivalent Sr(3), one Zr(1), and one Zr(2) atom. is represented by the CIF file [CIF]
data_BaSr3Zr2Ti2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.031
_cell_length_b   10.031
_cell_length_c   10.031
_cell_angle_alpha   33.469
_cell_angle_beta   33.469
_cell_angle_gamma   33.469
_symmetry_Int_Tables_number   1
_cell_volume   273.420
_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  0.378  0.378  0.378  1.0
  Sr  Sr1  1  0.125  0.125  0.125  1.0
  Sr  Sr2  1  0.871  0.871  0.871  1.0
  Sr  Sr3  1  0.624  0.624  0.624  1.0
  Zr  Zr4  1  0.247  0.247  0.247  1.0
  Zr  Zr5  1  0.002  0.002  0.002  1.0
  Ti  Ti6  1  0.753  0.753  0.753  1.0
  Ti  Ti7  1  0.499  0.499  0.499  1.0
  O  O8  1  0.390  0.872  0.872  1.0
  O  O9  1  0.122  0.628  0.628  1.0
  O  O10  1  0.859  0.378  0.378  1.0
  O  O11  1  0.626  0.122  0.122  1.0
  O  O12  1  0.628  0.628  0.122  1.0
  O  O13  1  0.378  0.378  0.859  1.0
  O  O14  1  0.122  0.122  0.626  1.0
  O  O15  1  0.872  0.872  0.390  1.0
  O  O16  1  0.628  0.122  0.628  1.0
  O  O17  1  0.378  0.859  0.378  1.0
  O  O18  1  0.122  0.626  0.122  1.0
  O  O19  1  0.872  0.390  0.872  1.0
[/CIF]
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