The material described by Sr3FeRuO7 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 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(5) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Ru(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Ru(1) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form RuO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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 Ru(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(2), 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)Sr5Ru octahedra, corners with four equivalent O(5)Sr4FeRu octahedra, corners with four equivalent O(3)Sr5Fe octahedra, edges with two equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent O(5)Sr4FeRu 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 9-54°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ru(1) atoms. In the third O site, O(3) is bonded to one Sr(1), four equivalent Sr(2), and one Fe(1) atom to form distorted OSr5Fe octahedra that share  a cornercorner with one O(5)Sr4FeRu octahedra, 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)Sr5Ru octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the fourth O site, O(4) is bonded to one Sr(2), four equivalent Sr(1), and one Ru(1) atom to form OSr5Ru octahedra that share  a cornercorner with one O(5)Sr4FeRu octahedra, corners with four equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr5Ru octahedra, edges with four equivalent O(3)Sr5Fe octahedra, and edges with four equivalent O(4)Sr5Ru octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the fifth O site, O(5) is bonded to four equivalent Sr(3), one Ru(1), and one Fe(1) atom to form distorted OSr4FeRu octahedra that share  a cornercorner with one O(3)Sr5Fe octahedra,  a cornercorner with one O(4)Sr5Ru octahedra, corners with four equivalent O(5)Sr4FeRu octahedra, corners with eight equivalent O(1)Sr4Fe2 octahedra, edges with four equivalent O(5)Sr4FeRu octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the CIF card [CIF]
data_Sr3FeRuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.954
_cell_length_b   10.954
_cell_length_c   10.954
_cell_angle_alpha   159.515
_cell_angle_beta   159.515
_cell_angle_gamma   29.129
_symmetry_Int_Tables_number   1
_cell_volume   160.910
_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  0.689  0.689  0.000  1.0
  Sr  Sr1  1  0.317  0.317  0.000  1.0
  Sr  Sr2  1  0.489  0.489  0.000  1.0
  Fe  Fe3  1  0.898  0.898  0.000  1.0
  Ru  Ru4  1  0.097  0.097  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  0.099  0.599  0.500  1.0
  O  O8  1  0.599  0.099  0.500  1.0
  O  O9  1  0.803  0.803  0.000  1.0
  O  O10  1  0.195  0.195  0.000  1.0
  O  O11  1  0.004  0.004  0.000  1.0
[/CIF]
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The material described by Sr3FeRuO7 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 9-coordinate geometry to one O(3), four equivalent O(2), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(5) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Ru(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Ru(1) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form RuO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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 Ru(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(2), 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)Sr5Ru octahedra, corners with four equivalent O(5)Sr4FeRu octahedra, corners with four equivalent O(3)Sr5Fe octahedra, edges with two equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent O(5)Sr4FeRu 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 9-54°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ru(1) atoms. In the third O site, O(3) is bonded to one Sr(1), four equivalent Sr(2), and one Fe(1) atom to form distorted OSr5Fe octahedra that share  a cornercorner with one O(5)Sr4FeRu octahedra, 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)Sr5Ru octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the fourth O site, O(4) is bonded to one Sr(2), four equivalent Sr(1), and one Ru(1) atom to form OSr5Ru octahedra that share  a cornercorner with one O(5)Sr4FeRu octahedra, corners with four equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr5Ru octahedra, edges with four equivalent O(3)Sr5Fe octahedra, and edges with four equivalent O(4)Sr5Ru octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the fifth O site, O(5) is bonded to four equivalent Sr(3), one Ru(1), and one Fe(1) atom to form distorted OSr4FeRu octahedra that share  a cornercorner with one O(3)Sr5Fe octahedra,  a cornercorner with one O(4)Sr5Ru octahedra, corners with four equivalent O(5)Sr4FeRu octahedra, corners with eight equivalent O(1)Sr4Fe2 octahedra, edges with four equivalent O(5)Sr4FeRu octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the CIF card [CIF]
data_Sr3FeRuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.954
_cell_length_b   10.954
_cell_length_c   10.954
_cell_angle_alpha   159.515
_cell_angle_beta   159.515
_cell_angle_gamma   29.129
_symmetry_Int_Tables_number   1
_cell_volume   160.910
_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  0.689  0.689  0.000  1.0
  Sr  Sr1  1  0.317  0.317  0.000  1.0
  Sr  Sr2  1  0.489  0.489  0.000  1.0
  Fe  Fe3  1  0.898  0.898  0.000  1.0
  Ru  Ru4  1  0.097  0.097  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  0.099  0.599  0.500  1.0
  O  O8  1  0.599  0.099  0.500  1.0
  O  O9  1  0.803  0.803  0.000  1.0
  O  O10  1  0.195  0.195  0.000  1.0
  O  O11  1  0.004  0.004  0.000  1.0
[/CIF]
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