The crystal structure described by Ba2NbN3 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 7-coordinate geometry to one N(2), one N(3), two equivalent N(1), and three equivalent N(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(4), and three equivalent N(1) atoms. Nb(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing NbN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Nb(1) atom. In the second N site, N(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nb(1) atoms. In the third N site, N(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nb(1) atoms. In the fourth N site, N(4) is bonded in a 1-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.716
_cell_length_b   6.716
_cell_length_c   13.357
_cell_angle_alpha   89.325
_cell_angle_beta   89.325
_cell_angle_gamma   124.855
_symmetry_Int_Tables_number   1
_cell_volume   494.192
_cell_formula_units_Z   4
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  0.048  0.444  0.143  1.0
  Ba  Ba1  1  0.444  0.048  0.643  1.0
  Ba  Ba2  1  0.952  0.556  0.857  1.0
  Ba  Ba3  1  0.556  0.952  0.357  1.0
  Ba  Ba4  1  0.128  0.356  0.577  1.0
  Ba  Ba5  1  0.644  0.872  0.923  1.0
  Ba  Ba6  1  0.872  0.644  0.423  1.0
  Ba  Ba7  1  0.356  0.128  0.077  1.0
  Nb  Nb8  1  0.259  0.264  0.334  1.0
  Nb  Nb9  1  0.741  0.736  0.666  1.0
  Nb  Nb10  1  0.736  0.741  0.166  1.0
  Nb  Nb11  1  0.264  0.259  0.834  1.0
  N  N12  1  0.134  0.313  0.951  1.0
  N  N13  1  0.687  0.866  0.549  1.0
  N  N14  1  0.866  0.687  0.049  1.0
  N  N15  1  0.313  0.134  0.451  1.0
  N  N16  1  0.995  0.005  0.750  1.0
  N  N17  1  0.005  0.995  0.250  1.0
  N  N18  1  0.434  0.566  0.750  1.0
  N  N19  1  0.529  0.844  0.129  1.0
  N  N20  1  0.844  0.529  0.629  1.0
  N  N21  1  0.471  0.156  0.871  1.0
  N  N22  1  0.156  0.471  0.371  1.0
  N  N23  1  0.566  0.434  0.250  1.0
[/CIF]
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The crystal structure described by Ba2NbN3 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 7-coordinate geometry to one N(2), one N(3), two equivalent N(1), and three equivalent N(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(4), and three equivalent N(1) atoms. Nb(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing NbN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Nb(1) atom. In the second N site, N(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nb(1) atoms. In the third N site, N(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nb(1) atoms. In the fourth N site, N(4) is bonded in a 1-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.716
_cell_length_b   6.716
_cell_length_c   13.357
_cell_angle_alpha   89.325
_cell_angle_beta   89.325
_cell_angle_gamma   124.855
_symmetry_Int_Tables_number   1
_cell_volume   494.192
_cell_formula_units_Z   4
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  0.048  0.444  0.143  1.0
  Ba  Ba1  1  0.444  0.048  0.643  1.0
  Ba  Ba2  1  0.952  0.556  0.857  1.0
  Ba  Ba3  1  0.556  0.952  0.357  1.0
  Ba  Ba4  1  0.128  0.356  0.577  1.0
  Ba  Ba5  1  0.644  0.872  0.923  1.0
  Ba  Ba6  1  0.872  0.644  0.423  1.0
  Ba  Ba7  1  0.356  0.128  0.077  1.0
  Nb  Nb8  1  0.259  0.264  0.334  1.0
  Nb  Nb9  1  0.741  0.736  0.666  1.0
  Nb  Nb10  1  0.736  0.741  0.166  1.0
  Nb  Nb11  1  0.264  0.259  0.834  1.0
  N  N12  1  0.134  0.313  0.951  1.0
  N  N13  1  0.687  0.866  0.549  1.0
  N  N14  1  0.866  0.687  0.049  1.0
  N  N15  1  0.313  0.134  0.451  1.0
  N  N16  1  0.995  0.005  0.750  1.0
  N  N17  1  0.005  0.995  0.250  1.0
  N  N18  1  0.434  0.566  0.750  1.0
  N  N19  1  0.529  0.844  0.129  1.0
  N  N20  1  0.844  0.529  0.629  1.0
  N  N21  1  0.471  0.156  0.871  1.0
  N  N22  1  0.156  0.471  0.371  1.0
  N  N23  1  0.566  0.434  0.250  1.0
[/CIF]
.