The material described by Ba5(GeN3)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Ge(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form edge-sharing GeN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom. In the second N site, N(3) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Ge(1) atoms. In the third N site, N(1) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom to form a mixture of distorted face and edge-sharing NBa5Ge octahedra. is represented by the CIF card [CIF]
data_Ba5(GeN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.470
_cell_length_b   7.157
_cell_length_c   14.378
_cell_angle_alpha   90.000
_cell_angle_beta   97.839
_cell_angle_gamma   123.575
_symmetry_Int_Tables_number   1
_cell_volume   547.219
_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  0.103  0.782  0.992  1.0
  Ba  Ba1  1  0.897  0.678  0.508  1.0
  Ba  Ba2  1  0.897  0.218  0.008  1.0
  Ba  Ba3  1  0.103  0.322  0.492  1.0
  Ba  Ba4  1  0.313  0.085  0.711  1.0
  Ba  Ba5  1  0.687  0.773  0.789  1.0
  Ba  Ba6  1  0.687  0.915  0.289  1.0
  Ba  Ba7  1  0.313  0.227  0.211  1.0
  Ba  Ba8  1  0.000  0.389  0.750  1.0
  Ba  Ba9  1  0.000  0.611  0.250  1.0
  Ge  Ge10  1  0.551  0.908  0.575  1.0
  Ge  Ge11  1  0.449  0.357  0.925  1.0
  Ge  Ge12  1  0.449  0.092  0.425  1.0
  Ge  Ge13  1  0.551  0.643  0.075  1.0
  N  N14  1  0.874  0.982  0.623  1.0
  N  N15  1  0.126  0.108  0.877  1.0
  N  N16  1  0.126  0.018  0.377  1.0
  N  N17  1  0.874  0.892  0.123  1.0
  N  N18  1  0.300  0.715  0.648  1.0
  N  N19  1  0.700  0.416  0.852  1.0
  N  N20  1  0.700  0.285  0.352  1.0
  N  N21  1  0.300  0.584  0.148  1.0
  N  N22  1  0.580  0.200  0.558  1.0
  N  N23  1  0.420  0.620  0.942  1.0
  N  N24  1  0.420  0.800  0.442  1.0
  N  N25  1  0.580  0.380  0.058  1.0
[/CIF]
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The material described by Ba5(GeN3)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Ge(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form edge-sharing GeN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom. In the second N site, N(3) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Ge(1) atoms. In the third N site, N(1) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom to form a mixture of distorted face and edge-sharing NBa5Ge octahedra. is represented by the CIF card [CIF]
data_Ba5(GeN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.470
_cell_length_b   7.157
_cell_length_c   14.378
_cell_angle_alpha   90.000
_cell_angle_beta   97.839
_cell_angle_gamma   123.575
_symmetry_Int_Tables_number   1
_cell_volume   547.219
_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  0.103  0.782  0.992  1.0
  Ba  Ba1  1  0.897  0.678  0.508  1.0
  Ba  Ba2  1  0.897  0.218  0.008  1.0
  Ba  Ba3  1  0.103  0.322  0.492  1.0
  Ba  Ba4  1  0.313  0.085  0.711  1.0
  Ba  Ba5  1  0.687  0.773  0.789  1.0
  Ba  Ba6  1  0.687  0.915  0.289  1.0
  Ba  Ba7  1  0.313  0.227  0.211  1.0
  Ba  Ba8  1  0.000  0.389  0.750  1.0
  Ba  Ba9  1  0.000  0.611  0.250  1.0
  Ge  Ge10  1  0.551  0.908  0.575  1.0
  Ge  Ge11  1  0.449  0.357  0.925  1.0
  Ge  Ge12  1  0.449  0.092  0.425  1.0
  Ge  Ge13  1  0.551  0.643  0.075  1.0
  N  N14  1  0.874  0.982  0.623  1.0
  N  N15  1  0.126  0.108  0.877  1.0
  N  N16  1  0.126  0.018  0.377  1.0
  N  N17  1  0.874  0.892  0.123  1.0
  N  N18  1  0.300  0.715  0.648  1.0
  N  N19  1  0.700  0.416  0.852  1.0
  N  N20  1  0.700  0.285  0.352  1.0
  N  N21  1  0.300  0.584  0.148  1.0
  N  N22  1  0.580  0.200  0.558  1.0
  N  N23  1  0.420  0.620  0.942  1.0
  N  N24  1  0.420  0.800  0.442  1.0
  N  N25  1  0.580  0.380  0.058  1.0
[/CIF]
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