The material described by BaSiN2 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Si(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing SiN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to four equivalent Ba(1) and two equivalent Si(1) atoms to form a mixture of distorted edge and corner-sharing NBa4Si2 octahedra. The corner-sharing octahedral tilt angles range from 29-53°. In the second N site, N(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_BaSiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.626
_cell_length_b   6.408
_cell_length_c   7.616
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.039
_symmetry_Int_Tables_number   1
_cell_volume   246.684
_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  0.836  0.672  0.564  1.0
  Ba  Ba1  1  0.164  0.328  0.436  1.0
  Ba  Ba2  1  0.664  0.328  0.064  1.0
  Ba  Ba3  1  0.336  0.672  0.936  1.0
  Si  Si4  1  0.048  0.097  0.860  1.0
  Si  Si5  1  0.452  0.903  0.360  1.0
  Si  Si6  1  0.952  0.903  0.140  1.0
  Si  Si7  1  0.548  0.097  0.640  1.0
  N  N8  1  0.345  0.190  0.750  1.0
  N  N9  1  0.155  0.810  0.250  1.0
  N  N10  1  0.655  0.810  0.250  1.0
  N  N11  1  0.845  0.190  0.750  1.0
  N  N12  1  0.899  0.799  0.921  1.0
  N  N13  1  0.399  0.799  0.579  1.0
  N  N14  1  0.601  0.201  0.421  1.0
  N  N15  1  0.101  0.201  0.079  1.0
[/CIF]
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The material described by BaSiN2 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Si(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing SiN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to four equivalent Ba(1) and two equivalent Si(1) atoms to form a mixture of distorted edge and corner-sharing NBa4Si2 octahedra. The corner-sharing octahedral tilt angles range from 29-53°. In the second N site, N(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_BaSiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.626
_cell_length_b   6.408
_cell_length_c   7.616
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.039
_symmetry_Int_Tables_number   1
_cell_volume   246.684
_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  0.836  0.672  0.564  1.0
  Ba  Ba1  1  0.164  0.328  0.436  1.0
  Ba  Ba2  1  0.664  0.328  0.064  1.0
  Ba  Ba3  1  0.336  0.672  0.936  1.0
  Si  Si4  1  0.048  0.097  0.860  1.0
  Si  Si5  1  0.452  0.903  0.360  1.0
  Si  Si6  1  0.952  0.903  0.140  1.0
  Si  Si7  1  0.548  0.097  0.640  1.0
  N  N8  1  0.345  0.190  0.750  1.0
  N  N9  1  0.155  0.810  0.250  1.0
  N  N10  1  0.655  0.810  0.250  1.0
  N  N11  1  0.845  0.190  0.750  1.0
  N  N12  1  0.899  0.799  0.921  1.0
  N  N13  1  0.399  0.799  0.579  1.0
  N  N14  1  0.601  0.201  0.421  1.0
  N  N15  1  0.101  0.201  0.079  1.0
[/CIF]
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