The crystal structure described by Sr2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(7), and four equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent 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 Fe(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(3), two equivalent O(4), two equivalent O(6), two equivalent O(7), and four equivalent O(1) 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, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(1)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. Fe(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(2) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to four equivalent Sr(2) and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_Sr2TiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.937
_cell_length_b   3.937
_cell_length_c   7.840
_cell_angle_alpha   90.006
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.507
_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
  Fe  Fe0  1  0.000  1.000  0.500  1.0
  O  O1  1  0.000  1.000  0.750  1.0
  O  O2  1  0.000  0.000  0.250  1.0
  O  O3  1  0.500  0.000  1.000  1.0
  O  O4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  Sr  Sr7  1  0.500  0.500  0.745  1.0
  Sr  Sr8  1  0.500  0.500  0.255  1.0
  Ti  Ti9  1  0.000  1.000  0.000  1.0
[/CIF]
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The crystal structure described by Sr2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(7), and four equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent 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 Fe(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(3), two equivalent O(4), two equivalent O(6), two equivalent O(7), and four equivalent O(1) 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, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(1)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. Fe(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(2) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to four equivalent Sr(2) and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_Sr2TiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.937
_cell_length_b   3.937
_cell_length_c   7.840
_cell_angle_alpha   90.006
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.507
_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
  Fe  Fe0  1  0.000  1.000  0.500  1.0
  O  O1  1  0.000  1.000  0.750  1.0
  O  O2  1  0.000  0.000  0.250  1.0
  O  O3  1  0.500  0.000  1.000  1.0
  O  O4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  Sr  Sr7  1  0.500  0.500  0.745  1.0
  Sr  Sr8  1  0.500  0.500  0.255  1.0
  Ti  Ti9  1  0.000  1.000  0.000  1.0
[/CIF]
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