The structure described by Sr2FeHfO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(2), one O(3), one O(6), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(1), one O(4), one O(5), three equivalent O(2), three equivalent O(3), and three equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)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 6-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OSr4HfFe octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2HfFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.704
_cell_length_b   9.813
_cell_length_c   5.664
_cell_angle_alpha   106.874
_cell_angle_beta   119.876
_cell_angle_gamma   73.212
_symmetry_Int_Tables_number   1
_cell_volume   259.065
_cell_formula_units_Z   2
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  0.616  0.125  0.371  1.0
  Sr  Sr1  1  0.132  0.625  0.879  1.0
  Sr  Sr2  1  0.868  0.375  0.121  1.0
  Sr  Sr3  1  0.384  0.874  0.629  1.0
  Hf  Hf4  1  0.239  0.250  0.745  1.0
  Hf  Hf5  1  0.761  0.750  0.255  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  1.000  0.000  1.000  1.0
  O  O8  1  0.598  0.114  0.857  1.0
  O  O9  1  0.169  0.631  0.399  1.0
  O  O10  1  0.831  0.369  0.601  1.0
  O  O11  1  0.402  0.885  0.143  1.0
  O  O12  1  0.349  0.382  0.120  1.0
  O  O13  1  0.908  0.874  0.652  1.0
  O  O14  1  0.092  0.126  0.348  1.0
  O  O15  1  0.651  0.618  0.880  1.0
  O  O16  1  0.091  0.126  0.872  1.0
  O  O17  1  0.652  0.618  0.385  1.0
  O  O18  1  0.348  0.382  0.615  1.0
  O  O19  1  0.909  0.874  0.128  1.0
[/CIF]
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The structure described by Sr2FeHfO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(2), one O(3), one O(6), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(1), one O(4), one O(5), three equivalent O(2), three equivalent O(3), and three equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with six equivalent Sr(1)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)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 6-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), one Hf(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Sr(1), three equivalent Sr(2), one Hf(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OSr4HfFe octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2HfFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.704
_cell_length_b   9.813
_cell_length_c   5.664
_cell_angle_alpha   106.874
_cell_angle_beta   119.876
_cell_angle_gamma   73.212
_symmetry_Int_Tables_number   1
_cell_volume   259.065
_cell_formula_units_Z   2
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  0.616  0.125  0.371  1.0
  Sr  Sr1  1  0.132  0.625  0.879  1.0
  Sr  Sr2  1  0.868  0.375  0.121  1.0
  Sr  Sr3  1  0.384  0.874  0.629  1.0
  Hf  Hf4  1  0.239  0.250  0.745  1.0
  Hf  Hf5  1  0.761  0.750  0.255  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  1.000  0.000  1.000  1.0
  O  O8  1  0.598  0.114  0.857  1.0
  O  O9  1  0.169  0.631  0.399  1.0
  O  O10  1  0.831  0.369  0.601  1.0
  O  O11  1  0.402  0.885  0.143  1.0
  O  O12  1  0.349  0.382  0.120  1.0
  O  O13  1  0.908  0.874  0.652  1.0
  O  O14  1  0.092  0.126  0.348  1.0
  O  O15  1  0.651  0.618  0.880  1.0
  O  O16  1  0.091  0.126  0.872  1.0
  O  O17  1  0.652  0.618  0.385  1.0
  O  O18  1  0.348  0.382  0.615  1.0
  O  O19  1  0.909  0.874  0.128  1.0
[/CIF]
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