The material structure described by SrFe5N4 crystallizes in the orthorhombic Pmmn space group. Sr(1) is bonded in a 2-coordinate geometry to four equivalent N(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent N(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Fe(2), and two equivalent Fe(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Fe(2) and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_SrFe5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.882
_cell_length_b   5.775
_cell_length_c   4.405
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.916
_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  0.750  0.250  0.688  1.0
  Sr  Sr1  1  0.250  0.750  0.312  1.0
  Fe  Fe2  1  0.556  0.505  0.254  1.0
  Fe  Fe3  1  0.944  0.505  0.254  1.0
  Fe  Fe4  1  0.556  0.995  0.254  1.0
  Fe  Fe5  1  0.944  0.995  0.254  1.0
  Fe  Fe6  1  0.444  0.495  0.746  1.0
  Fe  Fe7  1  0.056  0.495  0.746  1.0
  Fe  Fe8  1  0.444  0.005  0.746  1.0
  Fe  Fe9  1  0.056  0.005  0.746  1.0
  Fe  Fe10  1  0.750  0.750  0.888  1.0
  Fe  Fe11  1  0.250  0.250  0.112  1.0
  N  N12  1  0.750  0.988  0.157  1.0
  N  N13  1  0.750  0.512  0.157  1.0
  N  N14  1  0.250  0.012  0.843  1.0
  N  N15  1  0.250  0.488  0.843  1.0
  N  N16  1  0.546  0.750  0.553  1.0
  N  N17  1  0.954  0.750  0.553  1.0
  N  N18  1  0.454  0.250  0.447  1.0
  N  N19  1  0.046  0.250  0.447  1.0
[/CIF]
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The material structure described by SrFe5N4 crystallizes in the orthorhombic Pmmn space group. Sr(1) is bonded in a 2-coordinate geometry to four equivalent N(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent N(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Fe(2), and two equivalent Fe(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Fe(2) and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_SrFe5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.882
_cell_length_b   5.775
_cell_length_c   4.405
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.916
_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  0.750  0.250  0.688  1.0
  Sr  Sr1  1  0.250  0.750  0.312  1.0
  Fe  Fe2  1  0.556  0.505  0.254  1.0
  Fe  Fe3  1  0.944  0.505  0.254  1.0
  Fe  Fe4  1  0.556  0.995  0.254  1.0
  Fe  Fe5  1  0.944  0.995  0.254  1.0
  Fe  Fe6  1  0.444  0.495  0.746  1.0
  Fe  Fe7  1  0.056  0.495  0.746  1.0
  Fe  Fe8  1  0.444  0.005  0.746  1.0
  Fe  Fe9  1  0.056  0.005  0.746  1.0
  Fe  Fe10  1  0.750  0.750  0.888  1.0
  Fe  Fe11  1  0.250  0.250  0.112  1.0
  N  N12  1  0.750  0.988  0.157  1.0
  N  N13  1  0.750  0.512  0.157  1.0
  N  N14  1  0.250  0.012  0.843  1.0
  N  N15  1  0.250  0.488  0.843  1.0
  N  N16  1  0.546  0.750  0.553  1.0
  N  N17  1  0.954  0.750  0.553  1.0
  N  N18  1  0.454  0.250  0.447  1.0
  N  N19  1  0.046  0.250  0.447  1.0
[/CIF]
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