The structure described by Ba5CrN5 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1) and two equivalent N(3) atoms to form BaN4 trigonal pyramids that share corners with two equivalent Cr(1)N4 tetrahedra and  an edgeedge with one Ba(1)N4 trigonal pyramid. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(1), two equivalent N(2), and four equivalent N(3) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1) and four equivalent N(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. Cr(1) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form CrN4 tetrahedra that share corners with two equivalent Ba(1)N4 trigonal pyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Ba(4) atoms to form edge-sharing NBa6 octahedra. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), two equivalent Ba(4), and one Cr(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(4), and one Cr(1) atom. is represented by the CIF card [CIF]
data_Ba5CrN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.947
_cell_length_b   7.947
_cell_length_c   9.485
_cell_angle_alpha   76.215
_cell_angle_beta   76.215
_cell_angle_gamma   96.078
_symmetry_Int_Tables_number   1
_cell_volume   556.566
_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  0.388  0.388  0.383  1.0
  Ba  Ba1  1  0.612  0.612  0.617  1.0
  Ba  Ba2  1  0.664  0.664  0.007  1.0
  Ba  Ba3  1  0.336  0.336  0.993  1.0
  Ba  Ba4  1  0.925  0.925  0.201  1.0
  Ba  Ba5  1  0.075  0.075  0.799  1.0
  Ba  Ba6  1  0.563  0.094  0.757  1.0
  Ba  Ba7  1  0.906  0.437  0.243  1.0
  Ba  Ba8  1  0.437  0.906  0.243  1.0
  Ba  Ba9  1  0.094  0.563  0.757  1.0
  Cr  Cr10  1  0.758  0.242  1.000  1.0
  Cr  Cr11  1  0.242  0.758  0.000  1.0
  N  N12  1  0.651  0.651  0.312  1.0
  N  N13  1  0.349  0.349  0.688  1.0
  N  N14  1  0.717  0.025  0.992  1.0
  N  N15  1  0.975  0.283  0.008  1.0
  N  N16  1  0.283  0.975  0.008  1.0
  N  N17  1  0.025  0.717  0.992  1.0
  N  N18  1  0.386  0.730  0.840  1.0
  N  N19  1  0.270  0.614  0.160  1.0
  N  N20  1  0.614  0.270  0.160  1.0
  N  N21  1  0.730  0.386  0.840  1.0
[/CIF]
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The structure described by Ba5CrN5 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1) and two equivalent N(3) atoms to form BaN4 trigonal pyramids that share corners with two equivalent Cr(1)N4 tetrahedra and  an edgeedge with one Ba(1)N4 trigonal pyramid. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(1), two equivalent N(2), and four equivalent N(3) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1) and four equivalent N(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. Cr(1) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form CrN4 tetrahedra that share corners with two equivalent Ba(1)N4 trigonal pyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent Ba(4) atoms to form edge-sharing NBa6 octahedra. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), two equivalent Ba(4), and one Cr(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(4), and one Cr(1) atom. is represented by the CIF card [CIF]
data_Ba5CrN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.947
_cell_length_b   7.947
_cell_length_c   9.485
_cell_angle_alpha   76.215
_cell_angle_beta   76.215
_cell_angle_gamma   96.078
_symmetry_Int_Tables_number   1
_cell_volume   556.566
_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  0.388  0.388  0.383  1.0
  Ba  Ba1  1  0.612  0.612  0.617  1.0
  Ba  Ba2  1  0.664  0.664  0.007  1.0
  Ba  Ba3  1  0.336  0.336  0.993  1.0
  Ba  Ba4  1  0.925  0.925  0.201  1.0
  Ba  Ba5  1  0.075  0.075  0.799  1.0
  Ba  Ba6  1  0.563  0.094  0.757  1.0
  Ba  Ba7  1  0.906  0.437  0.243  1.0
  Ba  Ba8  1  0.437  0.906  0.243  1.0
  Ba  Ba9  1  0.094  0.563  0.757  1.0
  Cr  Cr10  1  0.758  0.242  1.000  1.0
  Cr  Cr11  1  0.242  0.758  0.000  1.0
  N  N12  1  0.651  0.651  0.312  1.0
  N  N13  1  0.349  0.349  0.688  1.0
  N  N14  1  0.717  0.025  0.992  1.0
  N  N15  1  0.975  0.283  0.008  1.0
  N  N16  1  0.283  0.975  0.008  1.0
  N  N17  1  0.025  0.717  0.992  1.0
  N  N18  1  0.386  0.730  0.840  1.0
  N  N19  1  0.270  0.614  0.160  1.0
  N  N20  1  0.614  0.270  0.160  1.0
  N  N21  1  0.730  0.386  0.840  1.0
[/CIF]
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