The material structure described by Sr5Ti5O13 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 11-coordinate geometry to one O(4), one O(5), one O(6), one O(7), two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. In the third Sr site, Sr(3) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form TiO5 square pyramids that share corners with two equivalent Ti(3)O6 octahedra and corners with three equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 8-15°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form TiO5 square pyramids that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(2)O5 square pyramid, and corners with three equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 17°. In the third Ti site, Ti(3) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing TiO6 octahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Sr(2), three equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Ti(2), and one Ti(3) atom. In the sixth O site, O(6) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O site, O(7) is bonded to one Sr(1), one Sr(3), two equivalent Sr(2), one Ti(1), and one Ti(3) atom to form a mixture of distorted edge and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Sr5Ti5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.601
_cell_length_b   6.850
_cell_length_c   8.821
_cell_angle_alpha   104.880
_cell_angle_beta   108.427
_cell_angle_gamma   89.901
_symmetry_Int_Tables_number   1
_cell_volume   309.153
_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  0.703  0.299  0.897  1.0
  Sr  Sr1  1  0.297  0.701  0.103  1.0
  Sr  Sr2  1  0.901  0.097  0.306  1.0
  Sr  Sr3  1  0.500  0.500  0.500  1.0
  Sr  Sr4  1  0.099  0.903  0.694  1.0
  Ti  Ti5  1  0.111  0.393  0.708  1.0
  Ti  Ti6  1  0.707  0.793  0.889  1.0
  Ti  Ti7  1  0.293  0.207  0.111  1.0
  Ti  Ti8  1  0.889  0.607  0.292  1.0
  Ti  Ti9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.892  0.597  0.790  1.0
  O  O11  1  0.218  0.294  0.902  1.0
  O  O12  1  0.108  0.403  0.210  1.0
  O  O13  1  0.782  0.706  0.098  1.0
  O  O14  1  0.385  0.617  0.793  1.0
  O  O15  1  0.704  0.782  0.417  1.0
  O  O16  1  0.411  0.069  0.284  1.0
  O  O17  1  0.000  0.000  0.000  1.0
  O  O18  1  0.296  0.218  0.583  1.0
  O  O19  1  0.615  0.383  0.207  1.0
  O  O20  1  0.194  0.796  0.409  1.0
  O  O21  1  0.589  0.931  0.716  1.0
  O  O22  1  0.806  0.204  0.591  1.0
[/CIF]
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The material structure described by Sr5Ti5O13 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 11-coordinate geometry to one O(4), one O(5), one O(6), one O(7), two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. In the third Sr site, Sr(3) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form TiO5 square pyramids that share corners with two equivalent Ti(3)O6 octahedra and corners with three equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 8-15°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form TiO5 square pyramids that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(2)O5 square pyramid, and corners with three equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 17°. In the third Ti site, Ti(3) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing TiO6 octahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Sr(2), three equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Ti(2), and one Ti(3) atom. In the sixth O site, O(6) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O site, O(7) is bonded to one Sr(1), one Sr(3), two equivalent Sr(2), one Ti(1), and one Ti(3) atom to form a mixture of distorted edge and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_Sr5Ti5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.601
_cell_length_b   6.850
_cell_length_c   8.821
_cell_angle_alpha   104.880
_cell_angle_beta   108.427
_cell_angle_gamma   89.901
_symmetry_Int_Tables_number   1
_cell_volume   309.153
_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  0.703  0.299  0.897  1.0
  Sr  Sr1  1  0.297  0.701  0.103  1.0
  Sr  Sr2  1  0.901  0.097  0.306  1.0
  Sr  Sr3  1  0.500  0.500  0.500  1.0
  Sr  Sr4  1  0.099  0.903  0.694  1.0
  Ti  Ti5  1  0.111  0.393  0.708  1.0
  Ti  Ti6  1  0.707  0.793  0.889  1.0
  Ti  Ti7  1  0.293  0.207  0.111  1.0
  Ti  Ti8  1  0.889  0.607  0.292  1.0
  Ti  Ti9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.892  0.597  0.790  1.0
  O  O11  1  0.218  0.294  0.902  1.0
  O  O12  1  0.108  0.403  0.210  1.0
  O  O13  1  0.782  0.706  0.098  1.0
  O  O14  1  0.385  0.617  0.793  1.0
  O  O15  1  0.704  0.782  0.417  1.0
  O  O16  1  0.411  0.069  0.284  1.0
  O  O17  1  0.000  0.000  0.000  1.0
  O  O18  1  0.296  0.218  0.583  1.0
  O  O19  1  0.615  0.383  0.207  1.0
  O  O20  1  0.194  0.796  0.409  1.0
  O  O21  1  0.589  0.931  0.716  1.0
  O  O22  1  0.806  0.204  0.591  1.0
[/CIF]
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