The material structure described by Ba6Ge5N2 crystallizes in the orthorhombic Pmmn space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one Ge(3), two equivalent Ge(1), and four equivalent Ge(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to three equivalent Ge(1), three equivalent Ge(2), and one N(1) atom. In the third Ba site, Ba(3) is bonded in a distorted L-shaped geometry to one Ge(2), three equivalent Ge(1), and two equivalent N(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 4-coordinate geometry to two equivalent Ge(2) and four equivalent N(1) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Ba(1), three equivalent Ba(2), three equivalent Ba(3), and two equivalent Ge(2) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), three equivalent Ba(2), and two equivalent Ge(1) atoms. In the third Ge site, Ge(3) is bonded in a distorted water-like geometry to one Ba(1) and two equivalent N(1) atoms. N(1) is bonded to one Ba(2), two equivalent Ba(3), two equivalent Ba(4), and one Ge(3) atom to form a mixture of distorted corner, edge, and face-sharing NBa5Ge octahedra. The corner-sharing octahedral tilt angles are 54°. is represented by the CIF file [CIF]
data_Ba6Ge5N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.201
_cell_length_b   9.701
_cell_length_c   19.011
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   774.677
_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  0.500  0.755  0.500  1.0
  Ba  Ba1  1  0.000  0.245  0.000  1.0
  Ba  Ba2  1  0.500  0.112  0.683  1.0
  Ba  Ba3  1  0.500  0.536  0.140  1.0
  Ba  Ba4  1  0.000  0.464  0.640  1.0
  Ba  Ba5  1  0.000  0.464  0.360  1.0
  Ba  Ba6  1  0.500  0.536  0.860  1.0
  Ba  Ba7  1  0.500  0.845  0.000  1.0
  Ba  Ba8  1  0.500  0.112  0.317  1.0
  Ba  Ba9  1  0.000  0.888  0.817  1.0
  Ba  Ba10  1  0.000  0.888  0.183  1.0
  Ba  Ba11  1  0.000  0.155  0.500  1.0
  Ge  Ge12  1  0.500  0.740  0.307  1.0
  Ge  Ge13  1  0.000  0.845  0.367  1.0
  Ge  Ge14  1  0.000  0.260  0.193  1.0
  Ge  Ge15  1  0.500  0.155  0.133  1.0
  Ge  Ge16  1  0.000  0.845  0.633  1.0
  Ge  Ge17  1  0.500  0.740  0.693  1.0
  Ge  Ge18  1  0.000  0.260  0.807  1.0
  Ge  Ge19  1  0.000  0.590  0.000  1.0
  Ge  Ge20  1  0.500  0.155  0.867  1.0
  Ge  Ge21  1  0.500  0.410  0.500  1.0
  N  N22  1  0.500  0.293  0.420  1.0
  N  N23  1  0.500  0.293  0.580  1.0
  N  N24  1  0.000  0.707  0.920  1.0
  N  N25  1  0.000  0.707  0.080  1.0
[/CIF]
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The material structure described by Ba6Ge5N2 crystallizes in the orthorhombic Pmmn space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one Ge(3), two equivalent Ge(1), and four equivalent Ge(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to three equivalent Ge(1), three equivalent Ge(2), and one N(1) atom. In the third Ba site, Ba(3) is bonded in a distorted L-shaped geometry to one Ge(2), three equivalent Ge(1), and two equivalent N(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 4-coordinate geometry to two equivalent Ge(2) and four equivalent N(1) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Ba(1), three equivalent Ba(2), three equivalent Ba(3), and two equivalent Ge(2) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), three equivalent Ba(2), and two equivalent Ge(1) atoms. In the third Ge site, Ge(3) is bonded in a distorted water-like geometry to one Ba(1) and two equivalent N(1) atoms. N(1) is bonded to one Ba(2), two equivalent Ba(3), two equivalent Ba(4), and one Ge(3) atom to form a mixture of distorted corner, edge, and face-sharing NBa5Ge octahedra. The corner-sharing octahedral tilt angles are 54°. is represented by the CIF file [CIF]
data_Ba6Ge5N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.201
_cell_length_b   9.701
_cell_length_c   19.011
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   774.677
_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  0.500  0.755  0.500  1.0
  Ba  Ba1  1  0.000  0.245  0.000  1.0
  Ba  Ba2  1  0.500  0.112  0.683  1.0
  Ba  Ba3  1  0.500  0.536  0.140  1.0
  Ba  Ba4  1  0.000  0.464  0.640  1.0
  Ba  Ba5  1  0.000  0.464  0.360  1.0
  Ba  Ba6  1  0.500  0.536  0.860  1.0
  Ba  Ba7  1  0.500  0.845  0.000  1.0
  Ba  Ba8  1  0.500  0.112  0.317  1.0
  Ba  Ba9  1  0.000  0.888  0.817  1.0
  Ba  Ba10  1  0.000  0.888  0.183  1.0
  Ba  Ba11  1  0.000  0.155  0.500  1.0
  Ge  Ge12  1  0.500  0.740  0.307  1.0
  Ge  Ge13  1  0.000  0.845  0.367  1.0
  Ge  Ge14  1  0.000  0.260  0.193  1.0
  Ge  Ge15  1  0.500  0.155  0.133  1.0
  Ge  Ge16  1  0.000  0.845  0.633  1.0
  Ge  Ge17  1  0.500  0.740  0.693  1.0
  Ge  Ge18  1  0.000  0.260  0.807  1.0
  Ge  Ge19  1  0.000  0.590  0.000  1.0
  Ge  Ge20  1  0.500  0.155  0.867  1.0
  Ge  Ge21  1  0.500  0.410  0.500  1.0
  N  N22  1  0.500  0.293  0.420  1.0
  N  N23  1  0.500  0.293  0.580  1.0
  N  N24  1  0.000  0.707  0.920  1.0
  N  N25  1  0.000  0.707  0.080  1.0
[/CIF]
.