The compound described by Sr2FeMoO5N crystallizes in the monoclinic Cm space group. Sr(1) is bonded to two equivalent N(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms to form distorted SrN2O10 cuboctahedra that share corners with twelve equivalent Sr(1)N2O10 cuboctahedra, faces with six equivalent Sr(1)N2O10 cuboctahedra, faces with four equivalent Mo(1)NO5 octahedra, and faces with four equivalent Fe(1)NO5 octahedra. Mo(1) is bonded to one N(1), one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted MoNO5 octahedra that share corners with six equivalent Fe(1)NO5 octahedra and faces with eight equivalent Sr(1)N2O10 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-17°. Fe(1) is bonded to one N(1), one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted FeNO5 octahedra that share corners with six equivalent Mo(1)NO5 octahedra and faces with eight equivalent Sr(1)N2O10 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-17°. N(1) is bonded to four equivalent Sr(1), one Mo(1), and one Fe(1) atom to form distorted corner-sharing NSr4FeMo octahedra. The corner-sharing octahedral tilt angles are 11°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Sr2FeMoNO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.609
_cell_length_b   5.609
_cell_length_c   5.716
_cell_angle_alpha   60.624
_cell_angle_beta   60.624
_cell_angle_gamma   89.886
_symmetry_Int_Tables_number   1
_cell_volume   129.624
_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  0.771  0.271  0.460  1.0
  Sr  Sr1  1  0.271  0.771  0.460  1.0
  Fe  Fe2  1  0.513  0.513  0.974  1.0
  Mo  Mo3  1  0.022  0.022  0.956  1.0
  N  N4  1  0.242  0.242  0.526  1.0
  O  O5  1  0.741  0.233  0.026  1.0
  O  O6  1  0.233  0.741  0.026  1.0
  O  O7  1  0.734  0.734  0.518  1.0
  O  O8  1  0.226  0.226  0.038  1.0
  O  O9  1  0.747  0.747  0.015  1.0
[/CIF]
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The compound described by Sr2FeMoO5N crystallizes in the monoclinic Cm space group. Sr(1) is bonded to two equivalent N(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms to form distorted SrN2O10 cuboctahedra that share corners with twelve equivalent Sr(1)N2O10 cuboctahedra, faces with six equivalent Sr(1)N2O10 cuboctahedra, faces with four equivalent Mo(1)NO5 octahedra, and faces with four equivalent Fe(1)NO5 octahedra. Mo(1) is bonded to one N(1), one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted MoNO5 octahedra that share corners with six equivalent Fe(1)NO5 octahedra and faces with eight equivalent Sr(1)N2O10 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-17°. Fe(1) is bonded to one N(1), one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted FeNO5 octahedra that share corners with six equivalent Mo(1)NO5 octahedra and faces with eight equivalent Sr(1)N2O10 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-17°. N(1) is bonded to four equivalent Sr(1), one Mo(1), and one Fe(1) atom to form distorted corner-sharing NSr4FeMo octahedra. The corner-sharing octahedral tilt angles are 11°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Sr2FeMoNO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.609
_cell_length_b   5.609
_cell_length_c   5.716
_cell_angle_alpha   60.624
_cell_angle_beta   60.624
_cell_angle_gamma   89.886
_symmetry_Int_Tables_number   1
_cell_volume   129.624
_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  0.771  0.271  0.460  1.0
  Sr  Sr1  1  0.271  0.771  0.460  1.0
  Fe  Fe2  1  0.513  0.513  0.974  1.0
  Mo  Mo3  1  0.022  0.022  0.956  1.0
  N  N4  1  0.242  0.242  0.526  1.0
  O  O5  1  0.741  0.233  0.026  1.0
  O  O6  1  0.233  0.741  0.026  1.0
  O  O7  1  0.734  0.734  0.518  1.0
  O  O8  1  0.226  0.226  0.038  1.0
  O  O9  1  0.747  0.747  0.015  1.0
[/CIF]
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