The crystal structure described by Ba4SnN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted BaN4 trigonal pyramids that share corners with four equivalent Sn(1)N4 tetrahedra, corners with two equivalent Ba(3)N5 trigonal bipyramids, and edges with two equivalent Ba(2)N4 trigonal pyramids. In the third Ba site, Ba(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted BaN5 trigonal bipyramids that share corners with three equivalent Sn(1)N4 tetrahedra, corners with two equivalent Ba(2)N4 trigonal pyramids,  an edgeedge with one Sn(1)N4 tetrahedra, and edges with two equivalent Ba(3)N5 trigonal bipyramids. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Sn(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form SnN4 tetrahedra that share corners with three equivalent Ba(3)N5 trigonal bipyramids, corners with four equivalent Ba(2)N4 trigonal pyramids, and  an edgeedge with one Ba(3)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Sn(1) atom to form a mixture of corner and edge-sharing NBa5Sn octahedra. The corner-sharing octahedral tilt angles range from 12-30°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing NBa5Sn octahedra. The corner-sharing octahedral tilt angles range from 19-22°. In the fourth N site, N(4) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing NBa5Sn octahedra. The corner-sharing octahedral tilt angles range from 12-30°. is represented by the CIF file [CIF]
data_Ba4SnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.871
_cell_length_b   7.041
_cell_length_c   9.872
_cell_angle_alpha   72.218
_cell_angle_beta   80.393
_cell_angle_gamma   66.798
_symmetry_Int_Tables_number   1
_cell_volume   417.397
_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  0.775  0.569  0.159  1.0
  Ba  Ba1  1  0.225  0.431  0.841  1.0
  Ba  Ba2  1  0.744  0.227  0.965  1.0
  Ba  Ba3  1  0.256  0.773  0.035  1.0
  Ba  Ba4  1  0.718  0.508  0.560  1.0
  Ba  Ba5  1  0.282  0.492  0.440  1.0
  Ba  Ba6  1  0.216  0.965  0.616  1.0
  Ba  Ba7  1  0.784  0.035  0.384  1.0
  Sn  Sn8  1  0.726  0.844  0.757  1.0
  Sn  Sn9  1  0.274  0.156  0.243  1.0
  N  N10  1  0.976  0.686  0.615  1.0
  N  N11  1  0.024  0.314  0.385  1.0
  N  N12  1  0.916  0.814  0.919  1.0
  N  N13  1  0.084  0.186  0.081  1.0
  N  N14  1  0.525  0.658  0.817  1.0
  N  N15  1  0.475  0.342  0.183  1.0
  N  N16  1  0.453  0.838  0.365  1.0
  N  N17  1  0.547  0.162  0.635  1.0
[/CIF]
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The crystal structure described by Ba4SnN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted BaN4 trigonal pyramids that share corners with four equivalent Sn(1)N4 tetrahedra, corners with two equivalent Ba(3)N5 trigonal bipyramids, and edges with two equivalent Ba(2)N4 trigonal pyramids. In the third Ba site, Ba(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted BaN5 trigonal bipyramids that share corners with three equivalent Sn(1)N4 tetrahedra, corners with two equivalent Ba(2)N4 trigonal pyramids,  an edgeedge with one Sn(1)N4 tetrahedra, and edges with two equivalent Ba(3)N5 trigonal bipyramids. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Sn(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form SnN4 tetrahedra that share corners with three equivalent Ba(3)N5 trigonal bipyramids, corners with four equivalent Ba(2)N4 trigonal pyramids, and  an edgeedge with one Ba(3)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Sn(1) atom to form a mixture of corner and edge-sharing NBa5Sn octahedra. The corner-sharing octahedral tilt angles range from 12-30°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing NBa5Sn octahedra. The corner-sharing octahedral tilt angles range from 19-22°. In the fourth N site, N(4) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing NBa5Sn octahedra. The corner-sharing octahedral tilt angles range from 12-30°. is represented by the CIF file [CIF]
data_Ba4SnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.871
_cell_length_b   7.041
_cell_length_c   9.872
_cell_angle_alpha   72.218
_cell_angle_beta   80.393
_cell_angle_gamma   66.798
_symmetry_Int_Tables_number   1
_cell_volume   417.397
_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  0.775  0.569  0.159  1.0
  Ba  Ba1  1  0.225  0.431  0.841  1.0
  Ba  Ba2  1  0.744  0.227  0.965  1.0
  Ba  Ba3  1  0.256  0.773  0.035  1.0
  Ba  Ba4  1  0.718  0.508  0.560  1.0
  Ba  Ba5  1  0.282  0.492  0.440  1.0
  Ba  Ba6  1  0.216  0.965  0.616  1.0
  Ba  Ba7  1  0.784  0.035  0.384  1.0
  Sn  Sn8  1  0.726  0.844  0.757  1.0
  Sn  Sn9  1  0.274  0.156  0.243  1.0
  N  N10  1  0.976  0.686  0.615  1.0
  N  N11  1  0.024  0.314  0.385  1.0
  N  N12  1  0.916  0.814  0.919  1.0
  N  N13  1  0.084  0.186  0.081  1.0
  N  N14  1  0.525  0.658  0.817  1.0
  N  N15  1  0.475  0.342  0.183  1.0
  N  N16  1  0.453  0.838  0.365  1.0
  N  N17  1  0.547  0.162  0.635  1.0
[/CIF]
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