The compound described by BaSnN2 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent N(2) atoms. Sn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing SnN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to four equivalent Ba(1) and two equivalent Sn(1) atoms to form a mixture of distorted face, corner, and edge-sharing NBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second N site, N(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.255
_cell_length_b   13.096
_cell_length_c   7.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   25.501
_symmetry_Int_Tables_number   1
_cell_volume   325.139
_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  0.178  0.584  1.0
  Ba  Ba1  1  0.000  0.822  0.416  1.0
  Ba  Ba2  1  0.000  0.322  0.084  1.0
  Ba  Ba3  1  0.000  0.678  0.916  1.0
  Sn  Sn4  1  0.000  0.436  0.651  1.0
  Sn  Sn5  1  0.000  0.564  0.349  1.0
  Sn  Sn6  1  0.000  0.064  0.151  1.0
  Sn  Sn7  1  0.000  0.936  0.849  1.0
  N  N8  1  0.000  0.096  0.888  1.0
  N  N9  1  0.000  0.904  0.112  1.0
  N  N10  1  0.000  0.404  0.388  1.0
  N  N11  1  0.000  0.596  0.612  1.0
  N  N12  1  0.500  0.600  0.750  1.0
  N  N13  1  0.500  0.900  0.250  1.0
  N  N14  1  0.500  0.400  0.250  1.0
  N  N15  1  0.500  0.100  0.750  1.0
[/CIF]
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The compound described by BaSnN2 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent N(2) atoms. Sn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing SnN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to four equivalent Ba(1) and two equivalent Sn(1) atoms to form a mixture of distorted face, corner, and edge-sharing NBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second N site, N(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.255
_cell_length_b   13.096
_cell_length_c   7.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   25.501
_symmetry_Int_Tables_number   1
_cell_volume   325.139
_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  0.178  0.584  1.0
  Ba  Ba1  1  0.000  0.822  0.416  1.0
  Ba  Ba2  1  0.000  0.322  0.084  1.0
  Ba  Ba3  1  0.000  0.678  0.916  1.0
  Sn  Sn4  1  0.000  0.436  0.651  1.0
  Sn  Sn5  1  0.000  0.564  0.349  1.0
  Sn  Sn6  1  0.000  0.064  0.151  1.0
  Sn  Sn7  1  0.000  0.936  0.849  1.0
  N  N8  1  0.000  0.096  0.888  1.0
  N  N9  1  0.000  0.904  0.112  1.0
  N  N10  1  0.000  0.404  0.388  1.0
  N  N11  1  0.000  0.596  0.612  1.0
  N  N12  1  0.500  0.600  0.750  1.0
  N  N13  1  0.500  0.900  0.250  1.0
  N  N14  1  0.500  0.400  0.250  1.0
  N  N15  1  0.500  0.100  0.750  1.0
[/CIF]
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