The material described by Ba3(WN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. W(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing WN4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent W(1) atoms to form a mixture of corner, face, and edge-sharing NBa3W2 trigonal bipyramids. In the second N site, N(2) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent W(1) atoms to form a mixture of corner and edge-sharing NBa3W2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba3(WN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.765
_cell_length_b   10.816
_cell_length_c   6.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.981
_cell_angle_gamma   134.147
_symmetry_Int_Tables_number   1
_cell_volume   370.357
_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  0.194  0.938  0.006  1.0
  Ba  Ba1  1  0.806  0.744  0.494  1.0
  Ba  Ba2  1  0.806  0.062  0.994  1.0
  Ba  Ba3  1  0.194  0.256  0.506  1.0
  Ba  Ba4  1  0.000  0.555  0.750  1.0
  Ba  Ba5  1  0.000  0.445  0.250  1.0
  W  W6  1  0.488  0.128  0.517  1.0
  W  W7  1  0.512  0.640  0.983  1.0
  W  W8  1  0.512  0.872  0.483  1.0
  W  W9  1  0.488  0.360  0.017  1.0
  N  N10  1  0.269  0.874  0.587  1.0
  N  N11  1  0.731  0.606  0.913  1.0
  N  N12  1  0.731  0.126  0.413  1.0
  N  N13  1  0.269  0.394  0.087  1.0
  N  N14  1  0.481  0.235  0.775  1.0
  N  N15  1  0.519  0.754  0.725  1.0
  N  N16  1  0.519  0.765  0.225  1.0
  N  N17  1  0.481  0.246  0.275  1.0
[/CIF]
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The material described by Ba3(WN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. W(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing WN4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent W(1) atoms to form a mixture of corner, face, and edge-sharing NBa3W2 trigonal bipyramids. In the second N site, N(2) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent W(1) atoms to form a mixture of corner and edge-sharing NBa3W2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba3(WN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.765
_cell_length_b   10.816
_cell_length_c   6.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.981
_cell_angle_gamma   134.147
_symmetry_Int_Tables_number   1
_cell_volume   370.357
_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  0.194  0.938  0.006  1.0
  Ba  Ba1  1  0.806  0.744  0.494  1.0
  Ba  Ba2  1  0.806  0.062  0.994  1.0
  Ba  Ba3  1  0.194  0.256  0.506  1.0
  Ba  Ba4  1  0.000  0.555  0.750  1.0
  Ba  Ba5  1  0.000  0.445  0.250  1.0
  W  W6  1  0.488  0.128  0.517  1.0
  W  W7  1  0.512  0.640  0.983  1.0
  W  W8  1  0.512  0.872  0.483  1.0
  W  W9  1  0.488  0.360  0.017  1.0
  N  N10  1  0.269  0.874  0.587  1.0
  N  N11  1  0.731  0.606  0.913  1.0
  N  N12  1  0.731  0.126  0.413  1.0
  N  N13  1  0.269  0.394  0.087  1.0
  N  N14  1  0.481  0.235  0.775  1.0
  N  N15  1  0.519  0.754  0.725  1.0
  N  N16  1  0.519  0.765  0.225  1.0
  N  N17  1  0.481  0.246  0.275  1.0
[/CIF]
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