The compound described by Re3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Re sites. In the first Re site, Re(1) 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 four equivalent Re(2)N6 octahedra, corners with two equivalent Re(3)N4 tetrahedra, edges with two equivalent Re(1)N6 octahedra, edges with two equivalent Re(2)N6 octahedra, and edges with two equivalent Re(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the second Re site, Re(2) is bonded to one N(1), one N(2), and four equivalent N(3) atoms to form ReN6 octahedra that share corners with four equivalent Re(1)N6 octahedra, corners with four equivalent Re(2)N6 octahedra, corners with four equivalent Re(3)N4 tetrahedra, edges with two equivalent Re(1)N6 octahedra, and  an edgeedge with one Re(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the third Re site, Re(3) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing ReN4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-63°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a rectangular see-saw-like geometry to one Re(2), one Re(3), and two equivalent Re(1) atoms. In the second N site, N(2) is bonded in a distorted rectangular see-saw-like geometry to one Re(2), one Re(3), and two equivalent Re(1) atoms. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Re(1), one Re(3), and two equivalent Re(2) atoms. is represented by the CIF file [CIF]
data_Re3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   5.873
_cell_length_c   10.053
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.459
_cell_formula_units_Z   4
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
  Re  Re0  1  0.500  0.000  0.500  1.0
  Re  Re1  1  0.000  0.500  0.000  1.0
  Re  Re2  1  0.500  0.500  0.500  1.0
  Re  Re3  1  0.000  0.000  0.000  1.0
  Re  Re4  1  0.490  0.250  0.746  1.0
  Re  Re5  1  0.010  0.250  0.246  1.0
  Re  Re6  1  0.510  0.750  0.254  1.0
  Re  Re7  1  0.990  0.750  0.754  1.0
  Re  Re8  1  0.102  0.250  0.582  1.0
  Re  Re9  1  0.398  0.250  0.082  1.0
  Re  Re10  1  0.898  0.750  0.418  1.0
  Re  Re11  1  0.602  0.750  0.918  1.0
  N  N12  1  0.740  0.250  0.584  1.0
  N  N13  1  0.760  0.250  0.084  1.0
  N  N14  1  0.260  0.750  0.416  1.0
  N  N15  1  0.240  0.750  0.916  1.0
  N  N16  1  0.249  0.250  0.908  1.0
  N  N17  1  0.251  0.250  0.408  1.0
  N  N18  1  0.751  0.750  0.092  1.0
  N  N19  1  0.749  0.750  0.592  1.0
  N  N20  1  0.246  0.985  0.671  1.0
  N  N21  1  0.254  0.515  0.171  1.0
  N  N22  1  0.754  0.485  0.329  1.0
  N  N23  1  0.746  0.015  0.829  1.0
  N  N24  1  0.754  0.015  0.329  1.0
  N  N25  1  0.746  0.485  0.829  1.0
  N  N26  1  0.246  0.515  0.671  1.0
  N  N27  1  0.254  0.985  0.171  1.0
[/CIF]
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The compound described by Re3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Re sites. In the first Re site, Re(1) 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 four equivalent Re(2)N6 octahedra, corners with two equivalent Re(3)N4 tetrahedra, edges with two equivalent Re(1)N6 octahedra, edges with two equivalent Re(2)N6 octahedra, and edges with two equivalent Re(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the second Re site, Re(2) is bonded to one N(1), one N(2), and four equivalent N(3) atoms to form ReN6 octahedra that share corners with four equivalent Re(1)N6 octahedra, corners with four equivalent Re(2)N6 octahedra, corners with four equivalent Re(3)N4 tetrahedra, edges with two equivalent Re(1)N6 octahedra, and  an edgeedge with one Re(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the third Re site, Re(3) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing ReN4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-63°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a rectangular see-saw-like geometry to one Re(2), one Re(3), and two equivalent Re(1) atoms. In the second N site, N(2) is bonded in a distorted rectangular see-saw-like geometry to one Re(2), one Re(3), and two equivalent Re(1) atoms. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Re(1), one Re(3), and two equivalent Re(2) atoms. is represented by the CIF file [CIF]
data_Re3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   5.873
_cell_length_c   10.053
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.459
_cell_formula_units_Z   4
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
  Re  Re0  1  0.500  0.000  0.500  1.0
  Re  Re1  1  0.000  0.500  0.000  1.0
  Re  Re2  1  0.500  0.500  0.500  1.0
  Re  Re3  1  0.000  0.000  0.000  1.0
  Re  Re4  1  0.490  0.250  0.746  1.0
  Re  Re5  1  0.010  0.250  0.246  1.0
  Re  Re6  1  0.510  0.750  0.254  1.0
  Re  Re7  1  0.990  0.750  0.754  1.0
  Re  Re8  1  0.102  0.250  0.582  1.0
  Re  Re9  1  0.398  0.250  0.082  1.0
  Re  Re10  1  0.898  0.750  0.418  1.0
  Re  Re11  1  0.602  0.750  0.918  1.0
  N  N12  1  0.740  0.250  0.584  1.0
  N  N13  1  0.760  0.250  0.084  1.0
  N  N14  1  0.260  0.750  0.416  1.0
  N  N15  1  0.240  0.750  0.916  1.0
  N  N16  1  0.249  0.250  0.908  1.0
  N  N17  1  0.251  0.250  0.408  1.0
  N  N18  1  0.751  0.750  0.092  1.0
  N  N19  1  0.749  0.750  0.592  1.0
  N  N20  1  0.246  0.985  0.671  1.0
  N  N21  1  0.254  0.515  0.171  1.0
  N  N22  1  0.754  0.485  0.329  1.0
  N  N23  1  0.746  0.015  0.829  1.0
  N  N24  1  0.754  0.015  0.329  1.0
  N  N25  1  0.746  0.485  0.829  1.0
  N  N26  1  0.246  0.515  0.671  1.0
  N  N27  1  0.254  0.985  0.171  1.0
[/CIF]
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