The structure described by Ba8Fe3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing BaN5 square pyramids. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), and three equivalent N(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Ba site, Ba(4) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(3), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 22-48°. In the second N site, N(2) is bonded to one Ba(1), one Ba(4), three equivalent Ba(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 18-48°. In the third N site, N(3) is bonded to one Ba(2), one Ba(3), three equivalent Ba(4), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 18-21°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba8Fe3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.285
_cell_length_b   5.710
_cell_length_c   7.912
_cell_angle_alpha   90.000
_cell_angle_beta   74.580
_cell_angle_gamma   73.883
_symmetry_Int_Tables_number   1
_cell_volume   428.947
_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
  Ba  Ba0  1  0.056  0.972  0.731  1.0
  Ba  Ba1  1  0.944  0.028  0.269  1.0
  Ba  Ba2  1  0.664  0.668  0.472  1.0
  Ba  Ba3  1  0.336  0.332  0.528  1.0
  Ba  Ba4  1  0.796  0.602  0.948  1.0
  Ba  Ba5  1  0.204  0.398  0.052  1.0
  Ba  Ba6  1  0.594  0.203  0.805  1.0
  Ba  Ba7  1  0.406  0.797  0.195  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.371  0.814  0.800  1.0
  Fe  Fe10  1  0.629  0.186  0.200  1.0
  N  N11  1  0.218  0.891  0.979  1.0
  N  N12  1  0.782  0.109  0.021  1.0
  N  N13  1  0.357  0.821  0.587  1.0
  N  N14  1  0.643  0.179  0.413  1.0
  N  N15  1  0.540  0.730  0.835  1.0
  N  N16  1  0.460  0.270  0.165  1.0
  N  N17  1  0.042  0.479  0.698  1.0
  N  N18  1  0.958  0.521  0.302  1.0
[/CIF]
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The structure described by Ba8Fe3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing BaN5 square pyramids. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), and three equivalent N(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Ba site, Ba(4) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(3), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 22-48°. In the second N site, N(2) is bonded to one Ba(1), one Ba(4), three equivalent Ba(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 18-48°. In the third N site, N(3) is bonded to one Ba(2), one Ba(3), three equivalent Ba(4), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 18-21°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba8Fe3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.285
_cell_length_b   5.710
_cell_length_c   7.912
_cell_angle_alpha   90.000
_cell_angle_beta   74.580
_cell_angle_gamma   73.883
_symmetry_Int_Tables_number   1
_cell_volume   428.947
_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
  Ba  Ba0  1  0.056  0.972  0.731  1.0
  Ba  Ba1  1  0.944  0.028  0.269  1.0
  Ba  Ba2  1  0.664  0.668  0.472  1.0
  Ba  Ba3  1  0.336  0.332  0.528  1.0
  Ba  Ba4  1  0.796  0.602  0.948  1.0
  Ba  Ba5  1  0.204  0.398  0.052  1.0
  Ba  Ba6  1  0.594  0.203  0.805  1.0
  Ba  Ba7  1  0.406  0.797  0.195  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.371  0.814  0.800  1.0
  Fe  Fe10  1  0.629  0.186  0.200  1.0
  N  N11  1  0.218  0.891  0.979  1.0
  N  N12  1  0.782  0.109  0.021  1.0
  N  N13  1  0.357  0.821  0.587  1.0
  N  N14  1  0.643  0.179  0.413  1.0
  N  N15  1  0.540  0.730  0.835  1.0
  N  N16  1  0.460  0.270  0.165  1.0
  N  N17  1  0.042  0.479  0.698  1.0
  N  N18  1  0.958  0.521  0.302  1.0
[/CIF]
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