The material described by Sr5ZrTi4O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with three equivalent Sr(3)O12 cuboctahedra, corners with nine equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Zr(1)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(2)O12 cuboctahedra, corners with six equivalent Sr(3)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, and faces with six equivalent Ti(2)O6 octahedra. In the third Sr site, Sr(3) is bonded to three equivalent O(1) and nine equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with three equivalent Sr(2)O12 cuboctahedra, corners with six equivalent Sr(3)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Ti(2)O6 octahedra, faces with three equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Zr(1) is bonded to six equivalent O(3) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) 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(2)O6 octahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Sr(3)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(2) atoms. In the second O site, O(3) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(3), one Zr(1), and one Ti(1) atom. In the third O site, O(1) is bonded in a distorted linear geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_Sr5ZrTi4O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.003
_cell_length_b   12.003
_cell_length_c   12.003
_cell_angle_alpha   27.205
_cell_angle_beta   27.205
_cell_angle_gamma   27.205
_symmetry_Int_Tables_number   1
_cell_volume   318.890
_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
  Sr  Sr0  1  0.898  0.898  0.898  1.0
  Sr  Sr1  1  0.102  0.102  0.102  1.0
  Sr  Sr2  1  0.500  0.500  0.500  1.0
  Sr  Sr3  1  0.298  0.298  0.298  1.0
  Sr  Sr4  1  0.702  0.702  0.702  1.0
  Zr  Zr5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.402  0.402  0.402  1.0
  Ti  Ti7  1  0.800  0.800  0.800  1.0
  Ti  Ti8  1  0.200  0.200  0.200  1.0
  Ti  Ti9  1  0.598  0.598  0.598  1.0
  O  O10  1  0.398  0.398  0.900  1.0
  O  O11  1  0.602  0.602  0.100  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.792  0.792  0.308  1.0
  O  O14  1  0.208  0.208  0.692  1.0
  O  O15  1  0.900  0.398  0.398  1.0
  O  O16  1  0.100  0.602  0.602  1.0
  O  O17  1  0.500  0.000  0.000  1.0
  O  O18  1  0.308  0.792  0.792  1.0
  O  O19  1  0.692  0.208  0.208  1.0
  O  O20  1  0.398  0.900  0.398  1.0
  O  O21  1  0.602  0.100  0.602  1.0
  O  O22  1  0.000  0.500  0.000  1.0
  O  O23  1  0.792  0.308  0.792  1.0
  O  O24  1  0.208  0.692  0.208  1.0
[/CIF]
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The material described by Sr5ZrTi4O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with three equivalent Sr(3)O12 cuboctahedra, corners with nine equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Zr(1)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(2)O12 cuboctahedra, corners with six equivalent Sr(3)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, and faces with six equivalent Ti(2)O6 octahedra. In the third Sr site, Sr(3) is bonded to three equivalent O(1) and nine equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with three equivalent Sr(2)O12 cuboctahedra, corners with six equivalent Sr(3)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Ti(2)O6 octahedra, faces with three equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Zr(1) is bonded to six equivalent O(3) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) 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(2)O6 octahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Sr(3)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(2) atoms. In the second O site, O(3) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(3), one Zr(1), and one Ti(1) atom. In the third O site, O(1) is bonded in a distorted linear geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_Sr5ZrTi4O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.003
_cell_length_b   12.003
_cell_length_c   12.003
_cell_angle_alpha   27.205
_cell_angle_beta   27.205
_cell_angle_gamma   27.205
_symmetry_Int_Tables_number   1
_cell_volume   318.890
_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
  Sr  Sr0  1  0.898  0.898  0.898  1.0
  Sr  Sr1  1  0.102  0.102  0.102  1.0
  Sr  Sr2  1  0.500  0.500  0.500  1.0
  Sr  Sr3  1  0.298  0.298  0.298  1.0
  Sr  Sr4  1  0.702  0.702  0.702  1.0
  Zr  Zr5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.402  0.402  0.402  1.0
  Ti  Ti7  1  0.800  0.800  0.800  1.0
  Ti  Ti8  1  0.200  0.200  0.200  1.0
  Ti  Ti9  1  0.598  0.598  0.598  1.0
  O  O10  1  0.398  0.398  0.900  1.0
  O  O11  1  0.602  0.602  0.100  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.792  0.792  0.308  1.0
  O  O14  1  0.208  0.208  0.692  1.0
  O  O15  1  0.900  0.398  0.398  1.0
  O  O16  1  0.100  0.602  0.602  1.0
  O  O17  1  0.500  0.000  0.000  1.0
  O  O18  1  0.308  0.792  0.792  1.0
  O  O19  1  0.692  0.208  0.208  1.0
  O  O20  1  0.398  0.900  0.398  1.0
  O  O21  1  0.602  0.100  0.602  1.0
  O  O22  1  0.000  0.500  0.000  1.0
  O  O23  1  0.792  0.308  0.792  1.0
  O  O24  1  0.208  0.692  0.208  1.0
[/CIF]
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