The material structure described by Ba3Fe3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and three equivalent N(5) atoms. In the third Ba site, Ba(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 edge and corner-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 edge and corner-sharing FeN4 tetrahedra. In the third Fe site, Fe(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Fe(1), and one Fe(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Fe(2), and one Fe(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Fe(1) atoms. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(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 Ba(1), three equivalent Ba(2), one Fe(1), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Ba3Fe3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.880
_cell_length_b   7.882
_cell_length_c   8.749
_cell_angle_alpha   104.340
_cell_angle_beta   103.813
_cell_angle_gamma   104.277
_symmetry_Int_Tables_number   1
_cell_volume   360.790
_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
  Ba  Ba0  1  0.762  0.430  0.615  1.0
  Ba  Ba1  1  0.238  0.570  0.385  1.0
  Ba  Ba2  1  0.664  0.859  0.887  1.0
  Ba  Ba3  1  0.336  0.141  0.113  1.0
  Ba  Ba4  1  0.720  0.727  0.242  1.0
  Ba  Ba5  1  0.280  0.273  0.758  1.0
  Fe  Fe6  1  0.895  0.337  0.984  1.0
  Fe  Fe7  1  0.105  0.663  0.016  1.0
  Fe  Fe8  1  0.668  0.993  0.595  1.0
  Fe  Fe9  1  0.332  0.007  0.405  1.0
  Fe  Fe10  1  0.088  0.839  0.678  1.0
  Fe  Fe11  1  0.912  0.161  0.322  1.0
  N  N12  1  0.818  0.167  0.792  1.0
  N  N13  1  0.182  0.833  0.208  1.0
  N  N14  1  0.757  0.776  0.576  1.0
  N  N15  1  0.243  0.224  0.424  1.0
  N  N16  1  0.768  0.523  0.945  1.0
  N  N17  1  0.232  0.477  0.055  1.0
  N  N18  1  0.330  0.927  0.590  1.0
  N  N19  1  0.670  0.073  0.410  1.0
  N  N20  1  0.148  0.764  0.853  1.0
  N  N21  1  0.852  0.236  0.147  1.0
[/CIF]
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The material structure described by Ba3Fe3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and three equivalent N(5) atoms. In the third Ba site, Ba(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 edge and corner-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 edge and corner-sharing FeN4 tetrahedra. In the third Fe site, Fe(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Fe(1), and one Fe(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Fe(2), and one Fe(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Fe(1) atoms. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(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 Ba(1), three equivalent Ba(2), one Fe(1), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Ba3Fe3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.880
_cell_length_b   7.882
_cell_length_c   8.749
_cell_angle_alpha   104.340
_cell_angle_beta   103.813
_cell_angle_gamma   104.277
_symmetry_Int_Tables_number   1
_cell_volume   360.790
_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
  Ba  Ba0  1  0.762  0.430  0.615  1.0
  Ba  Ba1  1  0.238  0.570  0.385  1.0
  Ba  Ba2  1  0.664  0.859  0.887  1.0
  Ba  Ba3  1  0.336  0.141  0.113  1.0
  Ba  Ba4  1  0.720  0.727  0.242  1.0
  Ba  Ba5  1  0.280  0.273  0.758  1.0
  Fe  Fe6  1  0.895  0.337  0.984  1.0
  Fe  Fe7  1  0.105  0.663  0.016  1.0
  Fe  Fe8  1  0.668  0.993  0.595  1.0
  Fe  Fe9  1  0.332  0.007  0.405  1.0
  Fe  Fe10  1  0.088  0.839  0.678  1.0
  Fe  Fe11  1  0.912  0.161  0.322  1.0
  N  N12  1  0.818  0.167  0.792  1.0
  N  N13  1  0.182  0.833  0.208  1.0
  N  N14  1  0.757  0.776  0.576  1.0
  N  N15  1  0.243  0.224  0.424  1.0
  N  N16  1  0.768  0.523  0.945  1.0
  N  N17  1  0.232  0.477  0.055  1.0
  N  N18  1  0.330  0.927  0.590  1.0
  N  N19  1  0.670  0.073  0.410  1.0
  N  N20  1  0.148  0.764  0.853  1.0
  N  N21  1  0.852  0.236  0.147  1.0
[/CIF]
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