The material structure described by Ba(C4N3)2 crystallizes in the orthorhombic Pmna space group. Ba(1) is bonded in an octahedral geometry to two equivalent N(2) and four equivalent N(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one C(2) and one N(2) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(3) atoms. In the third C site, C(3) is bonded in a linear geometry to one C(2) and one N(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Ba(1) and one C(3) atom. In the second N site, N(2) is bonded in a distorted linear geometry to one Ba(1) and one C(1) atom. is represented by the CIF file [CIF]
data_Ba(C4N3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.037
_cell_length_b   8.750
_cell_length_c   11.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   628.403
_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  0.000  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  C  C2  1  0.415  0.000  0.739  1.0
  C  C3  1  0.415  0.500  0.761  1.0
  C  C4  1  0.585  0.000  0.261  1.0
  C  C5  1  0.585  0.500  0.239  1.0
  C  C6  1  0.590  0.000  0.661  1.0
  C  C7  1  0.590  0.500  0.839  1.0
  C  C8  1  0.410  0.000  0.339  1.0
  C  C9  1  0.410  0.500  0.161  1.0
  C  C10  1  0.679  0.138  0.622  1.0
  C  C11  1  0.679  0.362  0.878  1.0
  C  C12  1  0.321  0.138  0.378  1.0
  C  C13  1  0.679  0.638  0.878  1.0
  C  C14  1  0.321  0.862  0.378  1.0
  C  C15  1  0.321  0.638  0.122  1.0
  C  C16  1  0.679  0.862  0.622  1.0
  C  C17  1  0.321  0.362  0.122  1.0
  N  N18  1  0.756  0.253  0.589  1.0
  N  N19  1  0.756  0.247  0.911  1.0
  N  N20  1  0.244  0.253  0.411  1.0
  N  N21  1  0.756  0.753  0.911  1.0
  N  N22  1  0.244  0.747  0.411  1.0
  N  N23  1  0.244  0.753  0.089  1.0
  N  N24  1  0.756  0.747  0.589  1.0
  N  N25  1  0.244  0.247  0.089  1.0
  N  N26  1  0.271  0.000  0.804  1.0
  N  N27  1  0.271  0.500  0.696  1.0
  N  N28  1  0.729  0.000  0.196  1.0
  N  N29  1  0.729  0.500  0.304  1.0
[/CIF]
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The material structure described by Ba(C4N3)2 crystallizes in the orthorhombic Pmna space group. Ba(1) is bonded in an octahedral geometry to two equivalent N(2) and four equivalent N(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one C(2) and one N(2) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(3) atoms. In the third C site, C(3) is bonded in a linear geometry to one C(2) and one N(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Ba(1) and one C(3) atom. In the second N site, N(2) is bonded in a distorted linear geometry to one Ba(1) and one C(1) atom. is represented by the CIF file [CIF]
data_Ba(C4N3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.037
_cell_length_b   8.750
_cell_length_c   11.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   628.403
_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  0.000  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  C  C2  1  0.415  0.000  0.739  1.0
  C  C3  1  0.415  0.500  0.761  1.0
  C  C4  1  0.585  0.000  0.261  1.0
  C  C5  1  0.585  0.500  0.239  1.0
  C  C6  1  0.590  0.000  0.661  1.0
  C  C7  1  0.590  0.500  0.839  1.0
  C  C8  1  0.410  0.000  0.339  1.0
  C  C9  1  0.410  0.500  0.161  1.0
  C  C10  1  0.679  0.138  0.622  1.0
  C  C11  1  0.679  0.362  0.878  1.0
  C  C12  1  0.321  0.138  0.378  1.0
  C  C13  1  0.679  0.638  0.878  1.0
  C  C14  1  0.321  0.862  0.378  1.0
  C  C15  1  0.321  0.638  0.122  1.0
  C  C16  1  0.679  0.862  0.622  1.0
  C  C17  1  0.321  0.362  0.122  1.0
  N  N18  1  0.756  0.253  0.589  1.0
  N  N19  1  0.756  0.247  0.911  1.0
  N  N20  1  0.244  0.253  0.411  1.0
  N  N21  1  0.756  0.753  0.911  1.0
  N  N22  1  0.244  0.747  0.411  1.0
  N  N23  1  0.244  0.753  0.089  1.0
  N  N24  1  0.756  0.747  0.589  1.0
  N  N25  1  0.244  0.247  0.089  1.0
  N  N26  1  0.271  0.000  0.804  1.0
  N  N27  1  0.271  0.500  0.696  1.0
  N  N28  1  0.729  0.000  0.196  1.0
  N  N29  1  0.729  0.500  0.304  1.0
[/CIF]
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