The material described by Fe(ReN2)3 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Re site, Re(2) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form ReN6 octahedra that share corners with six equivalent Fe(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. Fe(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form FeN6 octahedra that share corners with six equivalent Re(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Re(2), two equivalent Re(1), and one Fe(1) atom to form distorted corner-sharing NFeRe3 trigonal pyramids. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Re(2), two equivalent Re(1), and one Fe(1) atom. In the third N site, N(3) is bonded in a distorted see-saw-like geometry to one Re(2), two equivalent Re(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Fe(ReN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.801
_cell_length_b   5.291
_cell_length_c   7.614
_cell_angle_alpha   90.000
_cell_angle_beta   94.909
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.706
_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
  Fe  Fe0  1  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.000  1.0
  Re  Re2  1  0.464  0.583  0.262  1.0
  Re  Re3  1  0.964  0.917  0.762  1.0
  Re  Re4  1  0.536  0.417  0.738  1.0
  Re  Re5  1  0.036  0.083  0.238  1.0
  Re  Re6  1  0.000  0.500  0.500  1.0
  Re  Re7  1  0.500  0.000  0.000  1.0
  N  N8  1  0.168  0.820  0.412  1.0
  N  N9  1  0.668  0.680  0.912  1.0
  N  N10  1  0.832  0.180  0.588  1.0
  N  N11  1  0.332  0.320  0.088  1.0
  N  N12  1  0.169  0.803  0.088  1.0
  N  N13  1  0.669  0.697  0.588  1.0
  N  N14  1  0.831  0.197  0.912  1.0
  N  N15  1  0.331  0.303  0.412  1.0
  N  N16  1  0.834  0.430  0.241  1.0
  N  N17  1  0.334  0.070  0.741  1.0
  N  N18  1  0.166  0.570  0.759  1.0
  N  N19  1  0.666  0.930  0.259  1.0
[/CIF]
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The material described by Fe(ReN2)3 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Re site, Re(2) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form ReN6 octahedra that share corners with six equivalent Fe(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. Fe(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form FeN6 octahedra that share corners with six equivalent Re(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Re(2), two equivalent Re(1), and one Fe(1) atom to form distorted corner-sharing NFeRe3 trigonal pyramids. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Re(2), two equivalent Re(1), and one Fe(1) atom. In the third N site, N(3) is bonded in a distorted see-saw-like geometry to one Re(2), two equivalent Re(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Fe(ReN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.801
_cell_length_b   5.291
_cell_length_c   7.614
_cell_angle_alpha   90.000
_cell_angle_beta   94.909
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.706
_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
  Fe  Fe0  1  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.000  1.0
  Re  Re2  1  0.464  0.583  0.262  1.0
  Re  Re3  1  0.964  0.917  0.762  1.0
  Re  Re4  1  0.536  0.417  0.738  1.0
  Re  Re5  1  0.036  0.083  0.238  1.0
  Re  Re6  1  0.000  0.500  0.500  1.0
  Re  Re7  1  0.500  0.000  0.000  1.0
  N  N8  1  0.168  0.820  0.412  1.0
  N  N9  1  0.668  0.680  0.912  1.0
  N  N10  1  0.832  0.180  0.588  1.0
  N  N11  1  0.332  0.320  0.088  1.0
  N  N12  1  0.169  0.803  0.088  1.0
  N  N13  1  0.669  0.697  0.588  1.0
  N  N14  1  0.831  0.197  0.912  1.0
  N  N15  1  0.331  0.303  0.412  1.0
  N  N16  1  0.834  0.430  0.241  1.0
  N  N17  1  0.334  0.070  0.741  1.0
  N  N18  1  0.166  0.570  0.759  1.0
  N  N19  1  0.666  0.930  0.259  1.0
[/CIF]
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