The crystal structure described by Sr3FeTaO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. Ta(1) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form TaO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Fe(1) is bonded to one O(3), one O(5), and four equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(1)Sr4Fe2 octahedra, corners with two equivalent O(4)Sr5Ta octahedra, corners with four equivalent O(3)Sr5Fe octahedra, edges with two equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr5Fe octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 11-53°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(2) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded to one Sr(2), four equivalent Sr(3), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(3)Sr5Fe octahedra, corners with eight equivalent O(1)Sr4Fe2 octahedra, edges with four equivalent O(3)Sr5Fe octahedra, edges with four equivalent O(4)Sr5Ta octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 14-53°. In the fourth O site, O(4) is bonded to one Sr(3), four equivalent Sr(2), and one Ta(1) atom to form distorted OSr5Ta octahedra that share corners with four equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr5Ta octahedra, edges with four equivalent O(3)Sr5Fe octahedra, and edges with four equivalent O(4)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-47°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Ta(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Sr3TaFeO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.019
_cell_length_b   11.019
_cell_length_c   11.019
_cell_angle_alpha   159.137
_cell_angle_beta   159.137
_cell_angle_gamma   29.672
_symmetry_Int_Tables_number   1
_cell_volume   169.577
_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  0.482  0.482  0.000  1.0
  Sr  Sr1  1  0.691  0.691  0.000  1.0
  Sr  Sr2  1  0.318  0.318  0.000  1.0
  Ta  Ta3  1  0.097  0.097  0.000  1.0
  Fe  Fe4  1  0.895  0.895  0.000  1.0
  O  O5  1  0.905  0.405  0.500  1.0
  O  O6  1  0.405  0.905  0.500  1.0
  O  O7  1  0.102  0.602  0.500  1.0
  O  O8  1  0.602  0.102  0.500  1.0
  O  O9  1  0.802  0.802  0.000  1.0
  O  O10  1  0.194  0.194  0.000  1.0
  O  O11  1  0.008  0.008  0.000  1.0
[/CIF]
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The crystal structure described by Sr3FeTaO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. Ta(1) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form TaO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Fe(1) is bonded to one O(3), one O(5), and four equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(1)Sr4Fe2 octahedra, corners with two equivalent O(4)Sr5Ta octahedra, corners with four equivalent O(3)Sr5Fe octahedra, edges with two equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr5Fe octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 11-53°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(2) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded to one Sr(2), four equivalent Sr(3), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(3)Sr5Fe octahedra, corners with eight equivalent O(1)Sr4Fe2 octahedra, edges with four equivalent O(3)Sr5Fe octahedra, edges with four equivalent O(4)Sr5Ta octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 14-53°. In the fourth O site, O(4) is bonded to one Sr(3), four equivalent Sr(2), and one Ta(1) atom to form distorted OSr5Ta octahedra that share corners with four equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr5Ta octahedra, edges with four equivalent O(3)Sr5Fe octahedra, and edges with four equivalent O(4)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-47°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Ta(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Sr3TaFeO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.019
_cell_length_b   11.019
_cell_length_c   11.019
_cell_angle_alpha   159.137
_cell_angle_beta   159.137
_cell_angle_gamma   29.672
_symmetry_Int_Tables_number   1
_cell_volume   169.577
_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  0.482  0.482  0.000  1.0
  Sr  Sr1  1  0.691  0.691  0.000  1.0
  Sr  Sr2  1  0.318  0.318  0.000  1.0
  Ta  Ta3  1  0.097  0.097  0.000  1.0
  Fe  Fe4  1  0.895  0.895  0.000  1.0
  O  O5  1  0.905  0.405  0.500  1.0
  O  O6  1  0.405  0.905  0.500  1.0
  O  O7  1  0.102  0.602  0.500  1.0
  O  O8  1  0.602  0.102  0.500  1.0
  O  O9  1  0.802  0.802  0.000  1.0
  O  O10  1  0.194  0.194  0.000  1.0
  O  O11  1  0.008  0.008  0.000  1.0
[/CIF]
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