The structure described by Ba5Zr2N6 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 5-coordinate geometry to one N(2), two equivalent N(1), 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 distorted bent 120 degrees geometry to two equivalent N(2) and two equivalent N(3) atoms. Zr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form edge-sharing ZrN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one Zr(1) atom to form distorted corner-sharing NBa4Zr trigonal bipyramids. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Zr(1) atoms. In the third N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Zr2N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.800
_cell_length_b   7.537
_cell_length_c   14.999
_cell_angle_alpha   90.000
_cell_angle_beta   95.242
_cell_angle_gamma   123.654
_symmetry_Int_Tables_number   1
_cell_volume   636.051
_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  0.075  0.767  0.979  1.0
  Ba  Ba1  1  0.925  0.692  0.521  1.0
  Ba  Ba2  1  0.925  0.233  0.021  1.0
  Ba  Ba3  1  0.075  0.308  0.479  1.0
  Ba  Ba4  1  0.309  0.102  0.706  1.0
  Ba  Ba5  1  0.691  0.793  0.794  1.0
  Ba  Ba6  1  0.691  0.898  0.294  1.0
  Ba  Ba7  1  0.309  0.207  0.206  1.0
  Ba  Ba8  1  0.000  0.408  0.750  1.0
  Ba  Ba9  1  0.000  0.592  0.250  1.0
  Zr  Zr10  1  0.552  0.900  0.577  1.0
  Zr  Zr11  1  0.448  0.348  0.923  1.0
  Zr  Zr12  1  0.448  0.100  0.423  1.0
  Zr  Zr13  1  0.552  0.652  0.077  1.0
  N  N14  1  0.882  0.956  0.621  1.0
  N  N15  1  0.118  0.074  0.879  1.0
  N  N16  1  0.118  0.044  0.379  1.0
  N  N17  1  0.882  0.926  0.121  1.0
  N  N18  1  0.288  0.743  0.663  1.0
  N  N19  1  0.712  0.454  0.837  1.0
  N  N20  1  0.712  0.257  0.337  1.0
  N  N21  1  0.288  0.546  0.163  1.0
  N  N22  1  0.606  0.203  0.558  1.0
  N  N23  1  0.394  0.597  0.942  1.0
  N  N24  1  0.394  0.797  0.442  1.0
  N  N25  1  0.606  0.403  0.058  1.0
[/CIF]
.
The structure described by Ba5Zr2N6 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 5-coordinate geometry to one N(2), two equivalent N(1), 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 distorted bent 120 degrees geometry to two equivalent N(2) and two equivalent N(3) atoms. Zr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form edge-sharing ZrN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one Zr(1) atom to form distorted corner-sharing NBa4Zr trigonal bipyramids. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Zr(1) atoms. In the third N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Zr2N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.800
_cell_length_b   7.537
_cell_length_c   14.999
_cell_angle_alpha   90.000
_cell_angle_beta   95.242
_cell_angle_gamma   123.654
_symmetry_Int_Tables_number   1
_cell_volume   636.051
_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  0.075  0.767  0.979  1.0
  Ba  Ba1  1  0.925  0.692  0.521  1.0
  Ba  Ba2  1  0.925  0.233  0.021  1.0
  Ba  Ba3  1  0.075  0.308  0.479  1.0
  Ba  Ba4  1  0.309  0.102  0.706  1.0
  Ba  Ba5  1  0.691  0.793  0.794  1.0
  Ba  Ba6  1  0.691  0.898  0.294  1.0
  Ba  Ba7  1  0.309  0.207  0.206  1.0
  Ba  Ba8  1  0.000  0.408  0.750  1.0
  Ba  Ba9  1  0.000  0.592  0.250  1.0
  Zr  Zr10  1  0.552  0.900  0.577  1.0
  Zr  Zr11  1  0.448  0.348  0.923  1.0
  Zr  Zr12  1  0.448  0.100  0.423  1.0
  Zr  Zr13  1  0.552  0.652  0.077  1.0
  N  N14  1  0.882  0.956  0.621  1.0
  N  N15  1  0.118  0.074  0.879  1.0
  N  N16  1  0.118  0.044  0.379  1.0
  N  N17  1  0.882  0.926  0.121  1.0
  N  N18  1  0.288  0.743  0.663  1.0
  N  N19  1  0.712  0.454  0.837  1.0
  N  N20  1  0.712  0.257  0.337  1.0
  N  N21  1  0.288  0.546  0.163  1.0
  N  N22  1  0.606  0.203  0.558  1.0
  N  N23  1  0.394  0.597  0.942  1.0
  N  N24  1  0.394  0.797  0.442  1.0
  N  N25  1  0.606  0.403  0.058  1.0
[/CIF]
.