The material described by Sr3RuFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. 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(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ru(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(4) 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 Fe(1)O6 octahedra. Ru(1) is bonded to two O(3,3) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra, corners with five 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 0-5°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Ru(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(4)Sr4Fe2 octahedra, corners with four equivalent O(3)Sr4FeRu octahedra, corners with eight equivalent O(2)Sr4Fe2 octahedra, edges with three equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(4)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr4FeRu octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Ru(1), and one Fe(1) atom to form distorted OSr4FeRu octahedra that share  a cornercorner with one O(4)Sr4Fe2 octahedra; corners with five O(3,3)Sr4FeRu octahedra; corners with eight equivalent O(2)Sr4Fe2 octahedra; edges with four equivalent O(3)Sr4FeRu octahedra; and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the fourth O site, O(3) is bonded to four equivalent Sr(1), one Ru(1), and one Fe(1) atom to form distorted OSr4FeRu octahedra that share  a cornercorner with one O(4)Sr4Fe2 octahedra; corners with five O(3,3)Sr4FeRu octahedra; corners with eight equivalent O(2)Sr4Fe2 octahedra; edges with four equivalent O(3)Sr4FeRu octahedra; and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the fifth O site, O(4) is bonded to four equivalent Sr(2) and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two O(3,3)Sr4FeRu octahedra; corners with four equivalent O(4)Sr4Fe2 octahedra; corners with sixteen equivalent O(2)Sr4Fe2 octahedra; edges with four equivalent O(4)Sr4Fe2 octahedra; and faces with eight equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Sr3Fe2RuO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.910
_cell_length_b   3.910
_cell_length_c   12.099
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.956
_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  0.000  0.000  0.817  1.0
  Sr  Sr1  1  0.000  0.000  0.183  1.0
  Sr  Sr2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.337  1.0
  Fe  Fe4  1  0.500  0.500  0.663  1.0
  Ru  Ru5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.000  0.500  0.330  1.0
  O  O8  1  0.000  0.500  0.670  1.0
  O  O9  1  0.500  0.500  0.837  1.0
  O  O10  1  0.500  0.500  0.163  1.0
  O  O11  1  0.500  0.500  0.500  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.500  0.000  0.330  1.0
  O  O14  1  0.500  0.000  0.670  1.0
[/CIF]
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The material described by Sr3RuFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. 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(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ru(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(4) 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 Fe(1)O6 octahedra. Ru(1) is bonded to two O(3,3) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra, corners with five 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 0-5°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Ru(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(4)Sr4Fe2 octahedra, corners with four equivalent O(3)Sr4FeRu octahedra, corners with eight equivalent O(2)Sr4Fe2 octahedra, edges with three equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(4)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr4FeRu octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Ru(1), and one Fe(1) atom to form distorted OSr4FeRu octahedra that share  a cornercorner with one O(4)Sr4Fe2 octahedra; corners with five O(3,3)Sr4FeRu octahedra; corners with eight equivalent O(2)Sr4Fe2 octahedra; edges with four equivalent O(3)Sr4FeRu octahedra; and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the fourth O site, O(3) is bonded to four equivalent Sr(1), one Ru(1), and one Fe(1) atom to form distorted OSr4FeRu octahedra that share  a cornercorner with one O(4)Sr4Fe2 octahedra; corners with five O(3,3)Sr4FeRu octahedra; corners with eight equivalent O(2)Sr4Fe2 octahedra; edges with four equivalent O(3)Sr4FeRu octahedra; and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the fifth O site, O(4) is bonded to four equivalent Sr(2) and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two O(3,3)Sr4FeRu octahedra; corners with four equivalent O(4)Sr4Fe2 octahedra; corners with sixteen equivalent O(2)Sr4Fe2 octahedra; edges with four equivalent O(4)Sr4Fe2 octahedra; and faces with eight equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Sr3Fe2RuO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.910
_cell_length_b   3.910
_cell_length_c   12.099
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.956
_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  0.000  0.000  0.817  1.0
  Sr  Sr1  1  0.000  0.000  0.183  1.0
  Sr  Sr2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.337  1.0
  Fe  Fe4  1  0.500  0.500  0.663  1.0
  Ru  Ru5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.000  0.500  0.330  1.0
  O  O8  1  0.000  0.500  0.670  1.0
  O  O9  1  0.500  0.500  0.837  1.0
  O  O10  1  0.500  0.500  0.163  1.0
  O  O11  1  0.500  0.500  0.500  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.500  0.000  0.330  1.0
  O  O14  1  0.500  0.000  0.670  1.0
[/CIF]
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