The material structure described by Sr2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. 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 twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded to four equivalent Sr(1), one Mo(1), and one Fe(1) atom to form a mixture of distorted edge, face, and corner-sharing OSr4FeMo 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 Mo(1), and one Fe(1) atom to form a mixture of distorted edge, face, and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Sr2FeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.644
_cell_length_b   5.645
_cell_length_c   5.645
_cell_angle_alpha   88.755
_cell_angle_beta   60.717
_cell_angle_gamma   119.282
_symmetry_Int_Tables_number   1
_cell_volume   128.524
_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
  Fe  Fe0  1  0.999  0.000  0.001  1.0
  Mo  Mo1  1  0.001  0.500  0.499  1.0
  O  O2  1  0.000  0.744  0.256  1.0
  O  O3  1  1.000  0.256  0.744  1.0
  O  O4  1  0.499  0.249  0.751  1.0
  O  O5  1  0.502  0.751  0.249  1.0
  O  O6  1  1.000  0.751  0.751  1.0
  O  O7  1  0.000  0.249  0.249  1.0
  Sr  Sr8  1  0.500  0.250  0.250  1.0
  Sr  Sr9  1  0.500  0.750  0.750  1.0
[/CIF]
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The material structure described by Sr2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. 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 twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded to four equivalent Sr(1), one Mo(1), and one Fe(1) atom to form a mixture of distorted edge, face, and corner-sharing OSr4FeMo 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 Mo(1), and one Fe(1) atom to form a mixture of distorted edge, face, and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Sr2FeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.644
_cell_length_b   5.645
_cell_length_c   5.645
_cell_angle_alpha   88.755
_cell_angle_beta   60.717
_cell_angle_gamma   119.282
_symmetry_Int_Tables_number   1
_cell_volume   128.524
_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
  Fe  Fe0  1  0.999  0.000  0.001  1.0
  Mo  Mo1  1  0.001  0.500  0.499  1.0
  O  O2  1  0.000  0.744  0.256  1.0
  O  O3  1  1.000  0.256  0.744  1.0
  O  O4  1  0.499  0.249  0.751  1.0
  O  O5  1  0.502  0.751  0.249  1.0
  O  O6  1  1.000  0.751  0.751  1.0
  O  O7  1  0.000  0.249  0.249  1.0
  Sr  Sr8  1  0.500  0.250  0.250  1.0
  Sr  Sr9  1  0.500  0.750  0.750  1.0
[/CIF]
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