The material described by BaSnN2 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to five equivalent N(2) atoms to form a mixture of corner and edge-sharing BaN5 square pyramids. Sn(1) is bonded in a 5-coordinate geometry to one N(2) and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Sn(1) atoms to form distorted NSn4 trigonal pyramids that share corners with four equivalent N(2)Ba5Sn octahedra, corners with four equivalent N(1)Sn4 trigonal pyramids, and edges with four equivalent N(1)Sn4 trigonal pyramids. The corner-sharing octahedral tilt angles are 67°. In the second N site, N(2) is bonded to five equivalent Ba(1) and one Sn(1) atom to form NBa5Sn octahedra that share corners with four equivalent N(2)Ba5Sn octahedra, corners with four equivalent N(1)Sn4 trigonal pyramids, and edges with eight equivalent N(2)Ba5Sn octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.156
_cell_length_b   4.156
_cell_length_c   8.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.171
_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  0.750  0.750  0.151  1.0
  Ba  Ba1  1  0.250  0.250  0.849  1.0
  Sn  Sn2  1  0.750  0.750  0.602  1.0
  Sn  Sn3  1  0.250  0.250  0.398  1.0
  N  N4  1  0.750  0.250  0.500  1.0
  N  N5  1  0.250  0.750  0.500  1.0
  N  N6  1  0.750  0.750  0.841  1.0
  N  N7  1  0.250  0.250  0.159  1.0
[/CIF]
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The material described by BaSnN2 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to five equivalent N(2) atoms to form a mixture of corner and edge-sharing BaN5 square pyramids. Sn(1) is bonded in a 5-coordinate geometry to one N(2) and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Sn(1) atoms to form distorted NSn4 trigonal pyramids that share corners with four equivalent N(2)Ba5Sn octahedra, corners with four equivalent N(1)Sn4 trigonal pyramids, and edges with four equivalent N(1)Sn4 trigonal pyramids. The corner-sharing octahedral tilt angles are 67°. In the second N site, N(2) is bonded to five equivalent Ba(1) and one Sn(1) atom to form NBa5Sn octahedra that share corners with four equivalent N(2)Ba5Sn octahedra, corners with four equivalent N(1)Sn4 trigonal pyramids, and edges with eight equivalent N(2)Ba5Sn octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.156
_cell_length_b   4.156
_cell_length_c   8.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.171
_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  0.750  0.750  0.151  1.0
  Ba  Ba1  1  0.250  0.250  0.849  1.0
  Sn  Sn2  1  0.750  0.750  0.602  1.0
  Sn  Sn3  1  0.250  0.250  0.398  1.0
  N  N4  1  0.750  0.250  0.500  1.0
  N  N5  1  0.250  0.750  0.500  1.0
  N  N6  1  0.750  0.750  0.841  1.0
  N  N7  1  0.250  0.250  0.159  1.0
[/CIF]
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