The material described by Ba4CN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one C(1), one N(2), two equivalent N(3), and three equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded to one N(3), two equivalent N(2), and two equivalent N(4) atoms to form BaN5 square pyramids that share corners with five equivalent Ba(4)N4 tetrahedra, edges with two equivalent Ba(2)N5 square pyramids, and  an edgeedge with one Ba(4)N4 tetrahedra. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to one N(4) and two equivalent N(3) atoms. In the fourth Ba site, Ba(4) is bonded to one N(2), one N(3), and two equivalent N(4) atoms to form BaN4 tetrahedra that share corners with five equivalent Ba(2)N5 square pyramids, corners with two equivalent Ba(4)N4 tetrahedra, and  an edgeedge with one Ba(2)N5 square pyramid. C(1) is bonded in a linear geometry to one Ba(1), one N(1), and one N(2) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded to one Ba(3), two equivalent Ba(2), and two equivalent Ba(4) atoms to form distorted NBa5 square pyramids that share corners with two equivalent N(3)Ba6 octahedra, edges with two equivalent N(3)Ba6 octahedra, and edges with two equivalent N(4)Ba5 square pyramids. The corner-sharing octahedral tilt angles are 58°. In the second N site, N(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one C(1) atom. In the third N site, N(2) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(2), and one C(1) atom. In the fourth N site, N(3) is bonded to one Ba(2), one Ba(4), two equivalent Ba(1), and two equivalent Ba(3) atoms to form NBa6 octahedra that share corners with two equivalent N(4)Ba5 square pyramids, edges with two equivalent N(3)Ba6 octahedra, and edges with two equivalent N(4)Ba5 square pyramids. is represented by the CIF card [CIF]
data_Ba4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.190
_cell_length_b   4.060
_cell_length_c   15.623
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   836.647
_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  0.599  0.250  0.904  1.0
  Ba  Ba1  1  0.099  0.250  0.596  1.0
  Ba  Ba2  1  0.401  0.750  0.096  1.0
  Ba  Ba3  1  0.901  0.750  0.404  1.0
  Ba  Ba4  1  0.640  0.250  0.452  1.0
  Ba  Ba5  1  0.140  0.250  0.048  1.0
  Ba  Ba6  1  0.360  0.750  0.548  1.0
  Ba  Ba7  1  0.860  0.750  0.952  1.0
  Ba  Ba8  1  0.823  0.250  0.746  1.0
  Ba  Ba9  1  0.323  0.250  0.754  1.0
  Ba  Ba10  1  0.177  0.750  0.254  1.0
  Ba  Ba11  1  0.677  0.750  0.246  1.0
  Ba  Ba12  1  0.915  0.250  0.180  1.0
  Ba  Ba13  1  0.415  0.250  0.320  1.0
  Ba  Ba14  1  0.085  0.750  0.820  1.0
  Ba  Ba15  1  0.585  0.750  0.680  1.0
  C  C16  1  0.658  0.250  0.088  1.0
  C  C17  1  0.158  0.250  0.412  1.0
  C  C18  1  0.342  0.750  0.912  1.0
  C  C19  1  0.842  0.750  0.588  1.0
  N  N20  1  0.569  0.250  0.115  1.0
  N  N21  1  0.069  0.250  0.385  1.0
  N  N22  1  0.431  0.750  0.885  1.0
  N  N23  1  0.931  0.750  0.615  1.0
  N  N24  1  0.746  0.250  0.059  1.0
  N  N25  1  0.246  0.250  0.441  1.0
  N  N26  1  0.254  0.750  0.941  1.0
  N  N27  1  0.754  0.750  0.559  1.0
  N  N28  1  0.794  0.250  0.330  1.0
  N  N29  1  0.294  0.250  0.170  1.0
  N  N30  1  0.206  0.750  0.670  1.0
  N  N31  1  0.706  0.750  0.830  1.0
  N  N32  1  0.962  0.250  0.859  1.0
  N  N33  1  0.462  0.250  0.641  1.0
  N  N34  1  0.038  0.750  0.141  1.0
  N  N35  1  0.538  0.750  0.359  1.0
[/CIF]
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The material described by Ba4CN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one C(1), one N(2), two equivalent N(3), and three equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded to one N(3), two equivalent N(2), and two equivalent N(4) atoms to form BaN5 square pyramids that share corners with five equivalent Ba(4)N4 tetrahedra, edges with two equivalent Ba(2)N5 square pyramids, and  an edgeedge with one Ba(4)N4 tetrahedra. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to one N(4) and two equivalent N(3) atoms. In the fourth Ba site, Ba(4) is bonded to one N(2), one N(3), and two equivalent N(4) atoms to form BaN4 tetrahedra that share corners with five equivalent Ba(2)N5 square pyramids, corners with two equivalent Ba(4)N4 tetrahedra, and  an edgeedge with one Ba(2)N5 square pyramid. C(1) is bonded in a linear geometry to one Ba(1), one N(1), and one N(2) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded to one Ba(3), two equivalent Ba(2), and two equivalent Ba(4) atoms to form distorted NBa5 square pyramids that share corners with two equivalent N(3)Ba6 octahedra, edges with two equivalent N(3)Ba6 octahedra, and edges with two equivalent N(4)Ba5 square pyramids. The corner-sharing octahedral tilt angles are 58°. In the second N site, N(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one C(1) atom. In the third N site, N(2) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(2), and one C(1) atom. In the fourth N site, N(3) is bonded to one Ba(2), one Ba(4), two equivalent Ba(1), and two equivalent Ba(3) atoms to form NBa6 octahedra that share corners with two equivalent N(4)Ba5 square pyramids, edges with two equivalent N(3)Ba6 octahedra, and edges with two equivalent N(4)Ba5 square pyramids. is represented by the CIF card [CIF]
data_Ba4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.190
_cell_length_b   4.060
_cell_length_c   15.623
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   836.647
_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  0.599  0.250  0.904  1.0
  Ba  Ba1  1  0.099  0.250  0.596  1.0
  Ba  Ba2  1  0.401  0.750  0.096  1.0
  Ba  Ba3  1  0.901  0.750  0.404  1.0
  Ba  Ba4  1  0.640  0.250  0.452  1.0
  Ba  Ba5  1  0.140  0.250  0.048  1.0
  Ba  Ba6  1  0.360  0.750  0.548  1.0
  Ba  Ba7  1  0.860  0.750  0.952  1.0
  Ba  Ba8  1  0.823  0.250  0.746  1.0
  Ba  Ba9  1  0.323  0.250  0.754  1.0
  Ba  Ba10  1  0.177  0.750  0.254  1.0
  Ba  Ba11  1  0.677  0.750  0.246  1.0
  Ba  Ba12  1  0.915  0.250  0.180  1.0
  Ba  Ba13  1  0.415  0.250  0.320  1.0
  Ba  Ba14  1  0.085  0.750  0.820  1.0
  Ba  Ba15  1  0.585  0.750  0.680  1.0
  C  C16  1  0.658  0.250  0.088  1.0
  C  C17  1  0.158  0.250  0.412  1.0
  C  C18  1  0.342  0.750  0.912  1.0
  C  C19  1  0.842  0.750  0.588  1.0
  N  N20  1  0.569  0.250  0.115  1.0
  N  N21  1  0.069  0.250  0.385  1.0
  N  N22  1  0.431  0.750  0.885  1.0
  N  N23  1  0.931  0.750  0.615  1.0
  N  N24  1  0.746  0.250  0.059  1.0
  N  N25  1  0.246  0.250  0.441  1.0
  N  N26  1  0.254  0.750  0.941  1.0
  N  N27  1  0.754  0.750  0.559  1.0
  N  N28  1  0.794  0.250  0.330  1.0
  N  N29  1  0.294  0.250  0.170  1.0
  N  N30  1  0.206  0.750  0.670  1.0
  N  N31  1  0.706  0.750  0.830  1.0
  N  N32  1  0.962  0.250  0.859  1.0
  N  N33  1  0.462  0.250  0.641  1.0
  N  N34  1  0.038  0.750  0.141  1.0
  N  N35  1  0.538  0.750  0.359  1.0
[/CIF]
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