The material structure described by Ba3OsN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one N(2), one N(3), and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to one N(1), one N(3), and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. In the third Ba site, Ba(3) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. Os(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ba(2), one Ba(3), three equivalent Ba(1), and one Os(1) atom to form a mixture of distorted edge and corner-sharing NBa5Os octahedra. The corner-sharing octahedral tilt angles range from 21-42°. In the second N site, N(2) is bonded to one Ba(1), one Ba(3), three equivalent Ba(2), and one Os(1) atom to form a mixture of distorted edge and corner-sharing NBa5Os octahedra. The corner-sharing octahedral tilt angles range from 21-42°. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), three equivalent Ba(3), and one Os(1) atom to form a mixture of distorted edge and corner-sharing NBa5Os octahedra. The corner-sharing octahedral tilt angles range from 21-42°. is represented by the CIF file [CIF]
data_Ba3OsN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.228
_cell_length_b   8.225
_cell_length_c   5.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   332.309
_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  0.901  0.639  0.250  1.0
  Ba  Ba1  1  0.737  0.100  0.250  1.0
  Ba  Ba2  1  0.362  0.262  0.250  1.0
  Ba  Ba3  1  0.099  0.361  0.750  1.0
  Ba  Ba4  1  0.263  0.900  0.750  1.0
  Ba  Ba5  1  0.638  0.738  0.750  1.0
  Os  Os6  1  0.666  0.333  0.750  1.0
  Os  Os7  1  0.334  0.667  0.250  1.0
  N  N8  1  0.882  0.567  0.750  1.0
  N  N9  1  0.685  0.117  0.750  1.0
  N  N10  1  0.433  0.315  0.750  1.0
  N  N11  1  0.118  0.433  0.250  1.0
  N  N12  1  0.315  0.883  0.250  1.0
  N  N13  1  0.567  0.685  0.250  1.0
[/CIF]
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The material structure described by Ba3OsN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one N(2), one N(3), and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to one N(1), one N(3), and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. In the third Ba site, Ba(3) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. Os(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ba(2), one Ba(3), three equivalent Ba(1), and one Os(1) atom to form a mixture of distorted edge and corner-sharing NBa5Os octahedra. The corner-sharing octahedral tilt angles range from 21-42°. In the second N site, N(2) is bonded to one Ba(1), one Ba(3), three equivalent Ba(2), and one Os(1) atom to form a mixture of distorted edge and corner-sharing NBa5Os octahedra. The corner-sharing octahedral tilt angles range from 21-42°. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), three equivalent Ba(3), and one Os(1) atom to form a mixture of distorted edge and corner-sharing NBa5Os octahedra. The corner-sharing octahedral tilt angles range from 21-42°. is represented by the CIF file [CIF]
data_Ba3OsN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.228
_cell_length_b   8.225
_cell_length_c   5.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   332.309
_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  0.901  0.639  0.250  1.0
  Ba  Ba1  1  0.737  0.100  0.250  1.0
  Ba  Ba2  1  0.362  0.262  0.250  1.0
  Ba  Ba3  1  0.099  0.361  0.750  1.0
  Ba  Ba4  1  0.263  0.900  0.750  1.0
  Ba  Ba5  1  0.638  0.738  0.750  1.0
  Os  Os6  1  0.666  0.333  0.750  1.0
  Os  Os7  1  0.334  0.667  0.250  1.0
  N  N8  1  0.882  0.567  0.750  1.0
  N  N9  1  0.685  0.117  0.750  1.0
  N  N10  1  0.433  0.315  0.750  1.0
  N  N11  1  0.118  0.433  0.250  1.0
  N  N12  1  0.315  0.883  0.250  1.0
  N  N13  1  0.567  0.685  0.250  1.0
[/CIF]
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