The material described by Sr5(ReN3)2 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Sr site, Sr(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Re(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Re(1) atom to form a mixture of distorted corner and edge-sharing NSr5Re octahedra. The corner-sharing octahedral tilt angles range from 17-74°. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), and two equivalent Re(1) atoms. In the third N site, N(1) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Re(1) atom to form a mixture of distorted face, corner, and edge-sharing NSr5Re octahedra. The corner-sharing octahedral tilt angles range from 17-74°. is represented by the CIF card [CIF]
data_Sr5(ReN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.340
_cell_length_b   7.080
_cell_length_c   13.318
_cell_angle_alpha   90.000
_cell_angle_beta   100.270
_cell_angle_gamma   123.941
_symmetry_Int_Tables_number   1
_cell_volume   484.423
_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  0.121  0.799  0.996  1.0
  Sr  Sr1  1  0.879  0.678  0.504  1.0
  Sr  Sr2  1  0.879  0.201  0.004  1.0
  Sr  Sr3  1  0.121  0.322  0.496  1.0
  Sr  Sr4  1  0.317  0.065  0.715  1.0
  Sr  Sr5  1  0.683  0.748  0.785  1.0
  Sr  Sr6  1  0.683  0.935  0.285  1.0
  Sr  Sr7  1  0.317  0.252  0.215  1.0
  Sr  Sr8  1  0.000  0.386  0.750  1.0
  Sr  Sr9  1  0.000  0.614  0.250  1.0
  Re  Re10  1  0.538  0.873  0.560  1.0
  Re  Re11  1  0.462  0.335  0.940  1.0
  Re  Re12  1  0.462  0.127  0.440  1.0
  Re  Re13  1  0.538  0.665  0.060  1.0
  N  N14  1  0.892  0.997  0.622  1.0
  N  N15  1  0.108  0.105  0.878  1.0
  N  N16  1  0.108  0.003  0.378  1.0
  N  N17  1  0.892  0.895  0.122  1.0
  N  N18  1  0.291  0.698  0.642  1.0
  N  N19  1  0.709  0.407  0.858  1.0
  N  N20  1  0.709  0.302  0.358  1.0
  N  N21  1  0.291  0.593  0.142  1.0
  N  N22  1  0.586  0.251  0.579  1.0
  N  N23  1  0.414  0.665  0.921  1.0
  N  N24  1  0.414  0.749  0.421  1.0
  N  N25  1  0.586  0.335  0.079  1.0
[/CIF]
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The material described by Sr5(ReN3)2 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Sr site, Sr(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Re(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Re(1) atom to form a mixture of distorted corner and edge-sharing NSr5Re octahedra. The corner-sharing octahedral tilt angles range from 17-74°. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), and two equivalent Re(1) atoms. In the third N site, N(1) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Re(1) atom to form a mixture of distorted face, corner, and edge-sharing NSr5Re octahedra. The corner-sharing octahedral tilt angles range from 17-74°. is represented by the CIF card [CIF]
data_Sr5(ReN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.340
_cell_length_b   7.080
_cell_length_c   13.318
_cell_angle_alpha   90.000
_cell_angle_beta   100.270
_cell_angle_gamma   123.941
_symmetry_Int_Tables_number   1
_cell_volume   484.423
_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  0.121  0.799  0.996  1.0
  Sr  Sr1  1  0.879  0.678  0.504  1.0
  Sr  Sr2  1  0.879  0.201  0.004  1.0
  Sr  Sr3  1  0.121  0.322  0.496  1.0
  Sr  Sr4  1  0.317  0.065  0.715  1.0
  Sr  Sr5  1  0.683  0.748  0.785  1.0
  Sr  Sr6  1  0.683  0.935  0.285  1.0
  Sr  Sr7  1  0.317  0.252  0.215  1.0
  Sr  Sr8  1  0.000  0.386  0.750  1.0
  Sr  Sr9  1  0.000  0.614  0.250  1.0
  Re  Re10  1  0.538  0.873  0.560  1.0
  Re  Re11  1  0.462  0.335  0.940  1.0
  Re  Re12  1  0.462  0.127  0.440  1.0
  Re  Re13  1  0.538  0.665  0.060  1.0
  N  N14  1  0.892  0.997  0.622  1.0
  N  N15  1  0.108  0.105  0.878  1.0
  N  N16  1  0.108  0.003  0.378  1.0
  N  N17  1  0.892  0.895  0.122  1.0
  N  N18  1  0.291  0.698  0.642  1.0
  N  N19  1  0.709  0.407  0.858  1.0
  N  N20  1  0.709  0.302  0.358  1.0
  N  N21  1  0.291  0.593  0.142  1.0
  N  N22  1  0.586  0.251  0.579  1.0
  N  N23  1  0.414  0.665  0.921  1.0
  N  N24  1  0.414  0.749  0.421  1.0
  N  N25  1  0.586  0.335  0.079  1.0
[/CIF]
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