The material described by BaSr3Ti4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(5) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and faces with eight equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with five equivalent Ti(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four 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 one O(4), one O(5), and four equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with five equivalent Ti(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Ti(1) atoms. In the second 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 third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(2) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_BaSr3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.968
_cell_length_b   3.968
_cell_length_c   15.876
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.019
_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  0.000  1.0
  Sr  Sr1  1  0.000  0.000  0.251  1.0
  Sr  Sr2  1  0.000  0.000  0.500  1.0
  Sr  Sr3  1  0.000  0.000  0.749  1.0
  Ti  Ti4  1  0.500  0.500  0.128  1.0
  Ti  Ti5  1  0.500  0.500  0.375  1.0
  Ti  Ti6  1  0.500  0.500  0.625  1.0
  Ti  Ti7  1  0.500  0.500  0.872  1.0
  O  O8  1  0.000  0.500  0.130  1.0
  O  O9  1  0.000  0.500  0.375  1.0
  O  O10  1  0.000  0.500  0.625  1.0
  O  O11  1  0.000  0.500  0.870  1.0
  O  O12  1  0.500  0.500  0.000  1.0
  O  O13  1  0.500  0.500  0.251  1.0
  O  O14  1  0.500  0.500  0.500  1.0
  O  O15  1  0.500  0.500  0.749  1.0
  O  O16  1  0.500  0.000  0.130  1.0
  O  O17  1  0.500  0.000  0.375  1.0
  O  O18  1  0.500  0.000  0.625  1.0
  O  O19  1  0.500  0.000  0.870  1.0
[/CIF]
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The material described by BaSr3Ti4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(5) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and faces with eight equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with five equivalent Ti(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four 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 one O(4), one O(5), and four equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with five equivalent Ti(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Ti(1) atoms. In the second 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 third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(2) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_BaSr3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.968
_cell_length_b   3.968
_cell_length_c   15.876
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.019
_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  0.000  1.0
  Sr  Sr1  1  0.000  0.000  0.251  1.0
  Sr  Sr2  1  0.000  0.000  0.500  1.0
  Sr  Sr3  1  0.000  0.000  0.749  1.0
  Ti  Ti4  1  0.500  0.500  0.128  1.0
  Ti  Ti5  1  0.500  0.500  0.375  1.0
  Ti  Ti6  1  0.500  0.500  0.625  1.0
  Ti  Ti7  1  0.500  0.500  0.872  1.0
  O  O8  1  0.000  0.500  0.130  1.0
  O  O9  1  0.000  0.500  0.375  1.0
  O  O10  1  0.000  0.500  0.625  1.0
  O  O11  1  0.000  0.500  0.870  1.0
  O  O12  1  0.500  0.500  0.000  1.0
  O  O13  1  0.500  0.500  0.251  1.0
  O  O14  1  0.500  0.500  0.500  1.0
  O  O15  1  0.500  0.500  0.749  1.0
  O  O16  1  0.500  0.000  0.130  1.0
  O  O17  1  0.500  0.000  0.375  1.0
  O  O18  1  0.500  0.000  0.625  1.0
  O  O19  1  0.500  0.000  0.870  1.0
[/CIF]
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