The compound described by Sr4FeRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(2), and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. Ru(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Ru(1), and one Fe(1) atom to form distorted OSr4FeRu octahedra that share corners with two equivalent O(1)Sr4FeRu octahedra, corners with six equivalent O(2)Sr5Fe octahedra, corners with six equivalent O(3)Sr5Ru octahedra, edges with two equivalent O(1)Sr4FeRu octahedra, faces with two equivalent O(2)Sr5Fe octahedra, faces with two equivalent O(3)Sr5Ru octahedra, and faces with four equivalent O(1)Sr4FeRu octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(2) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with five equivalent O(2)Sr5Fe octahedra, corners with twelve equivalent O(1)Sr4FeRu octahedra, edges with two equivalent O(2)Sr5Fe octahedra, edges with six equivalent O(3)Sr5Ru octahedra, and faces with four equivalent O(1)Sr4FeRu octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to two equivalent Sr(1), three equivalent Sr(2), and one Ru(1) atom to form OSr5Ru octahedra that share corners with five equivalent O(3)Sr5Ru octahedra, corners with twelve equivalent O(1)Sr4FeRu octahedra, edges with two equivalent O(3)Sr5Ru octahedra, edges with six equivalent O(2)Sr5Fe octahedra, and faces with four equivalent O(1)Sr4FeRu octahedra. The corner-sharing octahedral tilt angles range from 0-56°. is represented by the CIF card [CIF]
data_Sr4FeRuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.930
_cell_length_b   6.930
_cell_length_c   5.598
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.356
_symmetry_Int_Tables_number   1
_cell_volume   198.651
_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  0.646  0.354  0.000  1.0
  Sr  Sr1  1  0.145  0.855  0.500  1.0
  Sr  Sr2  1  0.855  0.145  0.500  1.0
  Sr  Sr3  1  0.354  0.646  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Ru  Ru5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.748  0.748  0.253  1.0
  O  O7  1  0.252  0.252  0.747  1.0
  O  O8  1  0.252  0.252  0.253  1.0
  O  O9  1  0.748  0.748  0.747  1.0
  O  O10  1  0.839  0.161  0.000  1.0
  O  O11  1  0.340  0.660  0.500  1.0
  O  O12  1  0.660  0.340  0.500  1.0
  O  O13  1  0.161  0.839  0.000  1.0
[/CIF]
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The compound described by Sr4FeRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(2), and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. Ru(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Ru(1), and one Fe(1) atom to form distorted OSr4FeRu octahedra that share corners with two equivalent O(1)Sr4FeRu octahedra, corners with six equivalent O(2)Sr5Fe octahedra, corners with six equivalent O(3)Sr5Ru octahedra, edges with two equivalent O(1)Sr4FeRu octahedra, faces with two equivalent O(2)Sr5Fe octahedra, faces with two equivalent O(3)Sr5Ru octahedra, and faces with four equivalent O(1)Sr4FeRu octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(2) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with five equivalent O(2)Sr5Fe octahedra, corners with twelve equivalent O(1)Sr4FeRu octahedra, edges with two equivalent O(2)Sr5Fe octahedra, edges with six equivalent O(3)Sr5Ru octahedra, and faces with four equivalent O(1)Sr4FeRu octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to two equivalent Sr(1), three equivalent Sr(2), and one Ru(1) atom to form OSr5Ru octahedra that share corners with five equivalent O(3)Sr5Ru octahedra, corners with twelve equivalent O(1)Sr4FeRu octahedra, edges with two equivalent O(3)Sr5Ru octahedra, edges with six equivalent O(2)Sr5Fe octahedra, and faces with four equivalent O(1)Sr4FeRu octahedra. The corner-sharing octahedral tilt angles range from 0-56°. is represented by the CIF card [CIF]
data_Sr4FeRuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.930
_cell_length_b   6.930
_cell_length_c   5.598
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.356
_symmetry_Int_Tables_number   1
_cell_volume   198.651
_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  0.646  0.354  0.000  1.0
  Sr  Sr1  1  0.145  0.855  0.500  1.0
  Sr  Sr2  1  0.855  0.145  0.500  1.0
  Sr  Sr3  1  0.354  0.646  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Ru  Ru5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.748  0.748  0.253  1.0
  O  O7  1  0.252  0.252  0.747  1.0
  O  O8  1  0.252  0.252  0.253  1.0
  O  O9  1  0.748  0.748  0.747  1.0
  O  O10  1  0.839  0.161  0.000  1.0
  O  O11  1  0.340  0.660  0.500  1.0
  O  O12  1  0.660  0.340  0.500  1.0
  O  O13  1  0.161  0.839  0.000  1.0
[/CIF]
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