The material structure described by Ba4GeN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(4), 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(4), two equivalent N(2), and two equivalent N(3) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Ge(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Ge(1) atom to form a mixture of distorted edge, face, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedral tilt angles range from 46-64°. In the second N site, N(2) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom to form a mixture of distorted edge, face, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedral tilt angles range from 46-64°. In the third N site, N(3) is bonded in a 7-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom. In the fourth N site, N(4) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), two equivalent Ba(4), and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4GeN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.370
_cell_length_b   7.039
_cell_length_c   9.217
_cell_angle_alpha   73.995
_cell_angle_beta   81.214
_cell_angle_gamma   58.556
_symmetry_Int_Tables_number   1
_cell_volume   392.122
_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  0.767  0.658  0.129  1.0
  Ba  Ba1  1  0.233  0.342  0.871  1.0
  Ba  Ba2  1  0.727  0.248  0.944  1.0
  Ba  Ba3  1  0.273  0.752  0.056  1.0
  Ba  Ba4  1  0.707  0.560  0.544  1.0
  Ba  Ba5  1  0.293  0.440  0.456  1.0
  Ba  Ba6  1  0.172  0.940  0.634  1.0
  Ba  Ba7  1  0.828  0.060  0.366  1.0
  Ge  Ge8  1  0.765  0.871  0.754  1.0
  Ge  Ge9  1  0.235  0.129  0.246  1.0
  N  N10  1  0.970  0.688  0.617  1.0
  N  N11  1  0.030  0.312  0.383  1.0
  N  N12  1  0.962  0.809  0.909  1.0
  N  N13  1  0.038  0.191  0.091  1.0
  N  N14  1  0.553  0.787  0.837  1.0
  N  N15  1  0.447  0.213  0.163  1.0
  N  N16  1  0.341  0.810  0.348  1.0
  N  N17  1  0.659  0.190  0.652  1.0
[/CIF]
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The material structure described by Ba4GeN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(4), 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(4), two equivalent N(2), and two equivalent N(3) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Ge(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Ge(1) atom to form a mixture of distorted edge, face, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedral tilt angles range from 46-64°. In the second N site, N(2) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom to form a mixture of distorted edge, face, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedral tilt angles range from 46-64°. In the third N site, N(3) is bonded in a 7-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ge(1) atom. In the fourth N site, N(4) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), two equivalent Ba(4), and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4GeN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.370
_cell_length_b   7.039
_cell_length_c   9.217
_cell_angle_alpha   73.995
_cell_angle_beta   81.214
_cell_angle_gamma   58.556
_symmetry_Int_Tables_number   1
_cell_volume   392.122
_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  0.767  0.658  0.129  1.0
  Ba  Ba1  1  0.233  0.342  0.871  1.0
  Ba  Ba2  1  0.727  0.248  0.944  1.0
  Ba  Ba3  1  0.273  0.752  0.056  1.0
  Ba  Ba4  1  0.707  0.560  0.544  1.0
  Ba  Ba5  1  0.293  0.440  0.456  1.0
  Ba  Ba6  1  0.172  0.940  0.634  1.0
  Ba  Ba7  1  0.828  0.060  0.366  1.0
  Ge  Ge8  1  0.765  0.871  0.754  1.0
  Ge  Ge9  1  0.235  0.129  0.246  1.0
  N  N10  1  0.970  0.688  0.617  1.0
  N  N11  1  0.030  0.312  0.383  1.0
  N  N12  1  0.962  0.809  0.909  1.0
  N  N13  1  0.038  0.191  0.091  1.0
  N  N14  1  0.553  0.787  0.837  1.0
  N  N15  1  0.447  0.213  0.163  1.0
  N  N16  1  0.341  0.810  0.348  1.0
  N  N17  1  0.659  0.190  0.652  1.0
[/CIF]
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