The crystal structure described by Ba2SnN2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. Sn(1) is bonded in a water-like geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing NBa5Sn octahedra. The corner-sharing octahedral tilt angles range from 6-55°. In the second N site, N(2) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Sn(1) atom to form a mixture of edge and corner-sharing NBa5Sn octahedra. The corner-sharing octahedral tilt angles range from 6-55°. is represented by the CIF card [CIF]
data_Ba2SnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.934
_cell_length_b   12.566
_cell_length_c   13.450
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   25.026
_symmetry_Int_Tables_number   1
_cell_volume   495.755
_cell_formula_units_Z   4
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  0.000  0.458  0.856  1.0
  Ba  Ba1  1  0.000  0.542  0.144  1.0
  Ba  Ba2  1  0.000  0.042  0.356  1.0
  Ba  Ba3  1  0.000  0.958  0.644  1.0
  Ba  Ba4  1  0.000  0.146  0.951  1.0
  Ba  Ba5  1  0.000  0.854  0.049  1.0
  Ba  Ba6  1  0.000  0.354  0.451  1.0
  Ba  Ba7  1  0.000  0.646  0.549  1.0
  Sn  Sn8  1  0.000  0.254  0.686  1.0
  Sn  Sn9  1  0.000  0.746  0.314  1.0
  Sn  Sn10  1  0.000  0.246  0.186  1.0
  Sn  Sn11  1  0.000  0.754  0.814  1.0
  N  N12  1  0.000  0.418  0.643  1.0
  N  N13  1  0.000  0.582  0.357  1.0
  N  N14  1  0.000  0.082  0.143  1.0
  N  N15  1  0.000  0.918  0.857  1.0
  N  N16  1  0.000  0.160  0.557  1.0
  N  N17  1  0.000  0.840  0.443  1.0
  N  N18  1  0.000  0.340  0.057  1.0
  N  N19  1  0.000  0.660  0.943  1.0
[/CIF]
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The crystal structure described by Ba2SnN2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. Sn(1) is bonded in a water-like geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing NBa5Sn octahedra. The corner-sharing octahedral tilt angles range from 6-55°. In the second N site, N(2) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Sn(1) atom to form a mixture of edge and corner-sharing NBa5Sn octahedra. The corner-sharing octahedral tilt angles range from 6-55°. is represented by the CIF card [CIF]
data_Ba2SnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.934
_cell_length_b   12.566
_cell_length_c   13.450
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   25.026
_symmetry_Int_Tables_number   1
_cell_volume   495.755
_cell_formula_units_Z   4
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  0.000  0.458  0.856  1.0
  Ba  Ba1  1  0.000  0.542  0.144  1.0
  Ba  Ba2  1  0.000  0.042  0.356  1.0
  Ba  Ba3  1  0.000  0.958  0.644  1.0
  Ba  Ba4  1  0.000  0.146  0.951  1.0
  Ba  Ba5  1  0.000  0.854  0.049  1.0
  Ba  Ba6  1  0.000  0.354  0.451  1.0
  Ba  Ba7  1  0.000  0.646  0.549  1.0
  Sn  Sn8  1  0.000  0.254  0.686  1.0
  Sn  Sn9  1  0.000  0.746  0.314  1.0
  Sn  Sn10  1  0.000  0.246  0.186  1.0
  Sn  Sn11  1  0.000  0.754  0.814  1.0
  N  N12  1  0.000  0.418  0.643  1.0
  N  N13  1  0.000  0.582  0.357  1.0
  N  N14  1  0.000  0.082  0.143  1.0
  N  N15  1  0.000  0.918  0.857  1.0
  N  N16  1  0.000  0.160  0.557  1.0
  N  N17  1  0.000  0.840  0.443  1.0
  N  N18  1  0.000  0.340  0.057  1.0
  N  N19  1  0.000  0.660  0.943  1.0
[/CIF]
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