The compound described by Ba3Cr3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), and three equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing CrN4 tetrahedra. In the third Cr site, Cr(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing CrN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Cr(1), one Cr(2), and one Cr(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(1), one Cr(2), and one Cr(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Cr(1) atoms to form distorted edge-sharing NBa4Cr2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Cr(3), and two equivalent Cr(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Cr(1), and one Cr(3) atom. is represented by the CIF card [CIF]
data_Ba3Cr3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   7.447
_cell_length_c   8.844
_cell_angle_alpha   106.609
_cell_angle_beta   101.902
_cell_angle_gamma   95.537
_symmetry_Int_Tables_number   1
_cell_volume   356.937
_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  0.814  0.420  0.610  1.0
  Ba  Ba1  1  0.186  0.580  0.390  1.0
  Ba  Ba2  1  0.651  0.865  0.884  1.0
  Ba  Ba3  1  0.349  0.135  0.116  1.0
  Ba  Ba4  1  0.647  0.678  0.216  1.0
  Ba  Ba5  1  0.353  0.322  0.784  1.0
  Cr  Cr6  1  0.921  0.323  0.975  1.0
  Cr  Cr7  1  0.079  0.677  0.025  1.0
  Cr  Cr8  1  0.687  0.971  0.579  1.0
  Cr  Cr9  1  0.313  0.029  0.421  1.0
  Cr  Cr10  1  0.087  0.898  0.703  1.0
  Cr  Cr11  1  0.913  0.102  0.297  1.0
  N  N12  1  0.912  0.120  0.780  1.0
  N  N13  1  0.088  0.880  0.220  1.0
  N  N14  1  0.826  0.756  0.538  1.0
  N  N15  1  0.174  0.244  0.462  1.0
  N  N16  1  0.784  0.528  0.935  1.0
  N  N17  1  0.216  0.472  0.065  1.0
  N  N18  1  0.364  0.943  0.612  1.0
  N  N19  1  0.636  0.057  0.388  1.0
  N  N20  1  0.140  0.789  0.866  1.0
  N  N21  1  0.861  0.211  0.134  1.0
[/CIF]
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The compound described by Ba3Cr3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), and three equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing CrN4 tetrahedra. In the third Cr site, Cr(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing CrN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Cr(1), one Cr(2), and one Cr(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(1), one Cr(2), and one Cr(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Cr(1) atoms to form distorted edge-sharing NBa4Cr2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Cr(3), and two equivalent Cr(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Cr(1), and one Cr(3) atom. is represented by the CIF card [CIF]
data_Ba3Cr3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   7.447
_cell_length_c   8.844
_cell_angle_alpha   106.609
_cell_angle_beta   101.902
_cell_angle_gamma   95.537
_symmetry_Int_Tables_number   1
_cell_volume   356.937
_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  0.814  0.420  0.610  1.0
  Ba  Ba1  1  0.186  0.580  0.390  1.0
  Ba  Ba2  1  0.651  0.865  0.884  1.0
  Ba  Ba3  1  0.349  0.135  0.116  1.0
  Ba  Ba4  1  0.647  0.678  0.216  1.0
  Ba  Ba5  1  0.353  0.322  0.784  1.0
  Cr  Cr6  1  0.921  0.323  0.975  1.0
  Cr  Cr7  1  0.079  0.677  0.025  1.0
  Cr  Cr8  1  0.687  0.971  0.579  1.0
  Cr  Cr9  1  0.313  0.029  0.421  1.0
  Cr  Cr10  1  0.087  0.898  0.703  1.0
  Cr  Cr11  1  0.913  0.102  0.297  1.0
  N  N12  1  0.912  0.120  0.780  1.0
  N  N13  1  0.088  0.880  0.220  1.0
  N  N14  1  0.826  0.756  0.538  1.0
  N  N15  1  0.174  0.244  0.462  1.0
  N  N16  1  0.784  0.528  0.935  1.0
  N  N17  1  0.216  0.472  0.065  1.0
  N  N18  1  0.364  0.943  0.612  1.0
  N  N19  1  0.636  0.057  0.388  1.0
  N  N20  1  0.140  0.789  0.866  1.0
  N  N21  1  0.861  0.211  0.134  1.0
[/CIF]
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