The crystal structure described by Sr3FeMoO7 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(1), 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(2), four equivalent O(1), and four equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded to four equivalent O(3), four equivalent O(4), 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 Mo(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Mo(1) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form MoO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. Fe(1) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Mo(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 0-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Sr(2), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(1)Sr5Fe octahedra, corners with eight equivalent O(3)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr5Fe octahedra, edges with four equivalent O(2)Sr5Mo octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the second O site, O(2) is bonded to one Sr(2), four equivalent Sr(1), and one Mo(1) atom to form distorted OSr5Mo octahedra that share corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr5Mo octahedra, edges with four equivalent O(1)Sr5Fe octahedra, and edges with four equivalent O(2)Sr5Mo octahedra. The corner-sharing octahedral tilt angles range from 6-49°. In the third O site, O(3) 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(3)Sr4Fe2 octahedra, corners with two equivalent O(2)Sr5Mo octahedra, corners with four equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 12-52°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Mo(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Sr(3), one Mo(1), and one Fe(1) atom. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Sr(3), one Mo(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Sr3FeMoO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.740
_cell_length_b   10.740
_cell_length_c   10.740
_cell_angle_alpha   158.336
_cell_angle_beta   158.336
_cell_angle_gamma   30.825
_symmetry_Int_Tables_number   1
_cell_volume   168.703
_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  0.686  0.686  0.000  1.0
  Sr  Sr1  1  0.321  0.321  0.000  1.0
  Sr  Sr2  1  0.487  0.487  0.000  1.0
  Fe  Fe3  1  0.896  0.896  0.000  1.0
  Mo  Mo4  1  0.097  0.097  0.000  1.0
  O  O5  1  0.801  0.801  0.000  1.0
  O  O6  1  0.193  0.193  0.000  1.0
  O  O7  1  0.906  0.406  0.500  1.0
  O  O8  1  0.406  0.906  0.500  1.0
  O  O9  1  0.100  0.600  0.500  1.0
  O  O10  1  0.600  0.100  0.500  1.0
  O  O11  1  0.007  0.007  0.000  1.0
[/CIF]
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The crystal structure described by Sr3FeMoO7 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(1), 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(2), four equivalent O(1), and four equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded to four equivalent O(3), four equivalent O(4), 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 Mo(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Mo(1) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form MoO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. Fe(1) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Mo(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 0-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Sr(2), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(1)Sr5Fe octahedra, corners with eight equivalent O(3)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr5Fe octahedra, edges with four equivalent O(2)Sr5Mo octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the second O site, O(2) is bonded to one Sr(2), four equivalent Sr(1), and one Mo(1) atom to form distorted OSr5Mo octahedra that share corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr5Mo octahedra, edges with four equivalent O(1)Sr5Fe octahedra, and edges with four equivalent O(2)Sr5Mo octahedra. The corner-sharing octahedral tilt angles range from 6-49°. In the third O site, O(3) 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(3)Sr4Fe2 octahedra, corners with two equivalent O(2)Sr5Mo octahedra, corners with four equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 12-52°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Mo(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Sr(3), one Mo(1), and one Fe(1) atom. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Sr(3), one Mo(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Sr3FeMoO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.740
_cell_length_b   10.740
_cell_length_c   10.740
_cell_angle_alpha   158.336
_cell_angle_beta   158.336
_cell_angle_gamma   30.825
_symmetry_Int_Tables_number   1
_cell_volume   168.703
_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  0.686  0.686  0.000  1.0
  Sr  Sr1  1  0.321  0.321  0.000  1.0
  Sr  Sr2  1  0.487  0.487  0.000  1.0
  Fe  Fe3  1  0.896  0.896  0.000  1.0
  Mo  Mo4  1  0.097  0.097  0.000  1.0
  O  O5  1  0.801  0.801  0.000  1.0
  O  O6  1  0.193  0.193  0.000  1.0
  O  O7  1  0.906  0.406  0.500  1.0
  O  O8  1  0.406  0.906  0.500  1.0
  O  O9  1  0.100  0.600  0.500  1.0
  O  O10  1  0.600  0.100  0.500  1.0
  O  O11  1  0.007  0.007  0.000  1.0
[/CIF]
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