The compound described by Ba4B2N4O crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one B(1), six equivalent N(1), and one O(1) atom. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent O(1) atoms. B(1) is bonded in a linear geometry to one Ba(1) and two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one B(1) atom. O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°. is represented by the CIF file [CIF]
data_Ba4B2N4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.769
_cell_length_b   8.769
_cell_length_c   7.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   130.194
_symmetry_Int_Tables_number   1
_cell_volume   435.833
_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  0.326  0.674  0.500  1.0
  Ba  Ba1  1  0.693  0.693  0.193  1.0
  Ba  Ba2  1  0.307  0.307  0.807  1.0
  Ba  Ba3  1  0.193  0.193  0.307  1.0
  Ba  Ba4  1  0.826  0.174  0.000  1.0
  Ba  Ba5  1  0.674  0.326  0.500  1.0
  Ba  Ba6  1  0.807  0.807  0.693  1.0
  Ba  Ba7  1  0.174  0.826  0.000  1.0
  B  B8  1  0.363  0.637  0.000  1.0
  B  B9  1  0.637  0.363  0.000  1.0
  B  B10  1  0.137  0.863  0.500  1.0
  B  B11  1  0.863  0.137  0.500  1.0
  N  N12  1  0.995  0.263  0.629  1.0
  N  N13  1  0.763  0.495  0.871  1.0
  N  N14  1  0.495  0.763  0.871  1.0
  N  N15  1  0.505  0.237  0.129  1.0
  N  N16  1  0.005  0.737  0.371  1.0
  N  N17  1  0.263  0.995  0.629  1.0
  N  N18  1  0.737  0.005  0.371  1.0
  N  N19  1  0.237  0.505  0.129  1.0
  O  O20  1  0.500  0.500  0.500  1.0
  O  O21  1  0.000  0.000  0.000  1.0
[/CIF]
.
The compound described by Ba4B2N4O crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one B(1), six equivalent N(1), and one O(1) atom. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent O(1) atoms. B(1) is bonded in a linear geometry to one Ba(1) and two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one B(1) atom. O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°. is represented by the CIF file [CIF]
data_Ba4B2N4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.769
_cell_length_b   8.769
_cell_length_c   7.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   130.194
_symmetry_Int_Tables_number   1
_cell_volume   435.833
_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  0.326  0.674  0.500  1.0
  Ba  Ba1  1  0.693  0.693  0.193  1.0
  Ba  Ba2  1  0.307  0.307  0.807  1.0
  Ba  Ba3  1  0.193  0.193  0.307  1.0
  Ba  Ba4  1  0.826  0.174  0.000  1.0
  Ba  Ba5  1  0.674  0.326  0.500  1.0
  Ba  Ba6  1  0.807  0.807  0.693  1.0
  Ba  Ba7  1  0.174  0.826  0.000  1.0
  B  B8  1  0.363  0.637  0.000  1.0
  B  B9  1  0.637  0.363  0.000  1.0
  B  B10  1  0.137  0.863  0.500  1.0
  B  B11  1  0.863  0.137  0.500  1.0
  N  N12  1  0.995  0.263  0.629  1.0
  N  N13  1  0.763  0.495  0.871  1.0
  N  N14  1  0.495  0.763  0.871  1.0
  N  N15  1  0.505  0.237  0.129  1.0
  N  N16  1  0.005  0.737  0.371  1.0
  N  N17  1  0.263  0.995  0.629  1.0
  N  N18  1  0.737  0.005  0.371  1.0
  N  N19  1  0.237  0.505  0.129  1.0
  O  O20  1  0.500  0.500  0.500  1.0
  O  O21  1  0.000  0.000  0.000  1.0
[/CIF]
.