The material structure described by Ba5(SnN3)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(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 Ba site, Ba(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form distorted BaN5 trigonal bipyramids that share corners with two equivalent Sn(1)N4 tetrahedra, corners with two equivalent Ba(2)N5 trigonal bipyramids, edges with two equivalent Sn(1)N4 tetrahedra, and  an edgeedge with one Ba(2)N5 trigonal bipyramid. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Sn(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form SnN4 tetrahedra that share corners with two equivalent Ba(2)N5 trigonal bipyramids,  an edgeedge with one Sn(1)N4 tetrahedra, and edges with two equivalent Ba(2)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Sn(1) atoms. In the third N site, N(1) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom to form a mixture of distorted face and edge-sharing NBa5Sn octahedra. is represented by the CIF card [CIF]
data_Ba5(SnN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.712
_cell_length_b   7.367
_cell_length_c   14.724
_cell_angle_alpha   90.000
_cell_angle_beta   96.964
_cell_angle_gamma   123.283
_symmetry_Int_Tables_number   1
_cell_volume   602.259
_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  0.091  0.770  0.988  1.0
  Ba  Ba1  1  0.909  0.679  0.512  1.0
  Ba  Ba2  1  0.909  0.230  0.012  1.0
  Ba  Ba3  1  0.091  0.321  0.488  1.0
  Ba  Ba4  1  0.315  0.081  0.711  1.0
  Ba  Ba5  1  0.685  0.766  0.789  1.0
  Ba  Ba6  1  0.685  0.919  0.289  1.0
  Ba  Ba7  1  0.315  0.234  0.211  1.0
  Ba  Ba8  1  0.000  0.385  0.750  1.0
  Ba  Ba9  1  0.000  0.615  0.250  1.0
  Sn  Sn10  1  0.556  0.897  0.576  1.0
  Sn  Sn11  1  0.444  0.340  0.924  1.0
  Sn  Sn12  1  0.444  0.103  0.424  1.0
  Sn  Sn13  1  0.556  0.660  0.076  1.0
  N  N14  1  0.898  0.972  0.624  1.0
  N  N15  1  0.102  0.073  0.876  1.0
  N  N16  1  0.102  0.028  0.376  1.0
  N  N17  1  0.898  0.927  0.124  1.0
  N  N18  1  0.288  0.708  0.657  1.0
  N  N19  1  0.712  0.421  0.843  1.0
  N  N20  1  0.712  0.292  0.343  1.0
  N  N21  1  0.288  0.579  0.157  1.0
  N  N22  1  0.613  0.221  0.564  1.0
  N  N23  1  0.387  0.608  0.936  1.0
  N  N24  1  0.387  0.779  0.436  1.0
  N  N25  1  0.613  0.392  0.064  1.0
[/CIF]
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The material structure described by Ba5(SnN3)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(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 Ba site, Ba(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form distorted BaN5 trigonal bipyramids that share corners with two equivalent Sn(1)N4 tetrahedra, corners with two equivalent Ba(2)N5 trigonal bipyramids, edges with two equivalent Sn(1)N4 tetrahedra, and  an edgeedge with one Ba(2)N5 trigonal bipyramid. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Sn(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form SnN4 tetrahedra that share corners with two equivalent Ba(2)N5 trigonal bipyramids,  an edgeedge with one Sn(1)N4 tetrahedra, and edges with two equivalent Ba(2)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Sn(1) atoms. In the third N site, N(1) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom to form a mixture of distorted face and edge-sharing NBa5Sn octahedra. is represented by the CIF card [CIF]
data_Ba5(SnN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.712
_cell_length_b   7.367
_cell_length_c   14.724
_cell_angle_alpha   90.000
_cell_angle_beta   96.964
_cell_angle_gamma   123.283
_symmetry_Int_Tables_number   1
_cell_volume   602.259
_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  0.091  0.770  0.988  1.0
  Ba  Ba1  1  0.909  0.679  0.512  1.0
  Ba  Ba2  1  0.909  0.230  0.012  1.0
  Ba  Ba3  1  0.091  0.321  0.488  1.0
  Ba  Ba4  1  0.315  0.081  0.711  1.0
  Ba  Ba5  1  0.685  0.766  0.789  1.0
  Ba  Ba6  1  0.685  0.919  0.289  1.0
  Ba  Ba7  1  0.315  0.234  0.211  1.0
  Ba  Ba8  1  0.000  0.385  0.750  1.0
  Ba  Ba9  1  0.000  0.615  0.250  1.0
  Sn  Sn10  1  0.556  0.897  0.576  1.0
  Sn  Sn11  1  0.444  0.340  0.924  1.0
  Sn  Sn12  1  0.444  0.103  0.424  1.0
  Sn  Sn13  1  0.556  0.660  0.076  1.0
  N  N14  1  0.898  0.972  0.624  1.0
  N  N15  1  0.102  0.073  0.876  1.0
  N  N16  1  0.102  0.028  0.376  1.0
  N  N17  1  0.898  0.927  0.124  1.0
  N  N18  1  0.288  0.708  0.657  1.0
  N  N19  1  0.712  0.421  0.843  1.0
  N  N20  1  0.712  0.292  0.343  1.0
  N  N21  1  0.288  0.579  0.157  1.0
  N  N22  1  0.613  0.221  0.564  1.0
  N  N23  1  0.387  0.608  0.936  1.0
  N  N24  1  0.387  0.779  0.436  1.0
  N  N25  1  0.613  0.392  0.064  1.0
[/CIF]
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