The material described by Sr3OsN3 crystallizes in the hexagonal P-6 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. In the second Sr site, Sr(2) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. In the second Os site, Os(2) is bonded in a trigonal planar geometry to three equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sr(1), three equivalent Sr(2), and one Os(1) atom to form a mixture of distorted corner and edge-sharing NSr5Os octahedra. The corner-sharing octahedral tilt angles range from 19-44°. In the second N site, N(2) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Os(2) atom to form a mixture of distorted corner and edge-sharing NSr5Os octahedra. The corner-sharing octahedral tilt angles range from 18-44°. is represented by the CIF card [CIF]
data_Sr3OsN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.796
_cell_length_b   7.797
_cell_length_c   5.314
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   279.762
_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  0.903  0.643  0.250  1.0
  Sr  Sr1  1  0.740  0.097  0.250  1.0
  Sr  Sr2  1  0.357  0.260  0.250  1.0
  Sr  Sr3  1  0.096  0.357  0.750  1.0
  Sr  Sr4  1  0.261  0.904  0.750  1.0
  Sr  Sr5  1  0.643  0.739  0.750  1.0
  Os  Os6  1  0.667  0.333  0.750  1.0
  Os  Os7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.894  0.582  0.750  1.0
  N  N9  1  0.689  0.106  0.750  1.0
  N  N10  1  0.418  0.311  0.750  1.0
  N  N11  1  0.107  0.417  0.250  1.0
  N  N12  1  0.309  0.893  0.250  1.0
  N  N13  1  0.583  0.691  0.250  1.0
[/CIF]
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The material described by Sr3OsN3 crystallizes in the hexagonal P-6 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. In the second Sr site, Sr(2) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. In the second Os site, Os(2) is bonded in a trigonal planar geometry to three equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sr(1), three equivalent Sr(2), and one Os(1) atom to form a mixture of distorted corner and edge-sharing NSr5Os octahedra. The corner-sharing octahedral tilt angles range from 19-44°. In the second N site, N(2) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Os(2) atom to form a mixture of distorted corner and edge-sharing NSr5Os octahedra. The corner-sharing octahedral tilt angles range from 18-44°. is represented by the CIF card [CIF]
data_Sr3OsN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.796
_cell_length_b   7.797
_cell_length_c   5.314
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   279.762
_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  0.903  0.643  0.250  1.0
  Sr  Sr1  1  0.740  0.097  0.250  1.0
  Sr  Sr2  1  0.357  0.260  0.250  1.0
  Sr  Sr3  1  0.096  0.357  0.750  1.0
  Sr  Sr4  1  0.261  0.904  0.750  1.0
  Sr  Sr5  1  0.643  0.739  0.750  1.0
  Os  Os6  1  0.667  0.333  0.750  1.0
  Os  Os7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.894  0.582  0.750  1.0
  N  N9  1  0.689  0.106  0.750  1.0
  N  N10  1  0.418  0.311  0.750  1.0
  N  N11  1  0.107  0.417  0.250  1.0
  N  N12  1  0.309  0.893  0.250  1.0
  N  N13  1  0.583  0.691  0.250  1.0
[/CIF]
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