The crystal structure described by Sr3Fe3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and three equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing FeN4 tetrahedra. In the second Fe site, Fe(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing FeN4 tetrahedra. In the third Fe site, Fe(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing FeN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Sr(3), three equivalent Sr(1), one Fe(2), and one Fe(3) atom. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Fe(1) atoms to form edge-sharing NSr4Fe2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(3), and two equivalent Fe(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Sr(1), two equivalent Sr(2), one Fe(1), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Fe3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   7.182
_cell_length_c   8.680
_cell_angle_alpha   108.621
_cell_angle_beta   104.614
_cell_angle_gamma   95.702
_symmetry_Int_Tables_number   1
_cell_volume   320.928
_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  0.805  0.418  0.610  1.0
  Sr  Sr1  1  0.195  0.582  0.390  1.0
  Sr  Sr2  1  0.668  0.867  0.879  1.0
  Sr  Sr3  1  0.332  0.133  0.121  1.0
  Sr  Sr4  1  0.661  0.672  0.207  1.0
  Sr  Sr5  1  0.339  0.328  0.793  1.0
  Fe  Fe6  1  0.910  0.327  0.976  1.0
  Fe  Fe7  1  0.090  0.673  0.024  1.0
  Fe  Fe8  1  0.690  0.960  0.573  1.0
  Fe  Fe9  1  0.310  0.040  0.427  1.0
  Fe  Fe10  1  0.095  0.882  0.704  1.0
  Fe  Fe11  1  0.905  0.118  0.296  1.0
  N  N12  1  0.932  0.116  0.780  1.0
  N  N13  1  0.068  0.884  0.220  1.0
  N  N14  1  0.796  0.714  0.521  1.0
  N  N15  1  0.204  0.286  0.479  1.0
  N  N16  1  0.758  0.533  0.911  1.0
  N  N17  1  0.242  0.467  0.089  1.0
  N  N18  1  0.376  0.952  0.617  1.0
  N  N19  1  0.624  0.048  0.383  1.0
  N  N20  1  0.192  0.769  0.870  1.0
  N  N21  1  0.808  0.231  0.130  1.0
[/CIF]
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The crystal structure described by Sr3Fe3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and three equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing FeN4 tetrahedra. In the second Fe site, Fe(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing FeN4 tetrahedra. In the third Fe site, Fe(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing FeN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Sr(3), three equivalent Sr(1), one Fe(2), and one Fe(3) atom. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Fe(1) atoms to form edge-sharing NSr4Fe2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(3), and two equivalent Fe(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Sr(1), two equivalent Sr(2), one Fe(1), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Fe3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   7.182
_cell_length_c   8.680
_cell_angle_alpha   108.621
_cell_angle_beta   104.614
_cell_angle_gamma   95.702
_symmetry_Int_Tables_number   1
_cell_volume   320.928
_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  0.805  0.418  0.610  1.0
  Sr  Sr1  1  0.195  0.582  0.390  1.0
  Sr  Sr2  1  0.668  0.867  0.879  1.0
  Sr  Sr3  1  0.332  0.133  0.121  1.0
  Sr  Sr4  1  0.661  0.672  0.207  1.0
  Sr  Sr5  1  0.339  0.328  0.793  1.0
  Fe  Fe6  1  0.910  0.327  0.976  1.0
  Fe  Fe7  1  0.090  0.673  0.024  1.0
  Fe  Fe8  1  0.690  0.960  0.573  1.0
  Fe  Fe9  1  0.310  0.040  0.427  1.0
  Fe  Fe10  1  0.095  0.882  0.704  1.0
  Fe  Fe11  1  0.905  0.118  0.296  1.0
  N  N12  1  0.932  0.116  0.780  1.0
  N  N13  1  0.068  0.884  0.220  1.0
  N  N14  1  0.796  0.714  0.521  1.0
  N  N15  1  0.204  0.286  0.479  1.0
  N  N16  1  0.758  0.533  0.911  1.0
  N  N17  1  0.242  0.467  0.089  1.0
  N  N18  1  0.376  0.952  0.617  1.0
  N  N19  1  0.624  0.048  0.383  1.0
  N  N20  1  0.192  0.769  0.870  1.0
  N  N21  1  0.808  0.231  0.130  1.0
[/CIF]
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