The material described by Ba5(CN3)2 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 7-coordinate geometry to two equivalent N(1), two equivalent N(2), and three 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 tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one C(1) atom. In the second N site, N(3) is bonded in a 1-coordinate geometry to one Ba(2), three equivalent Ba(1), and one C(1) atom. In the third N site, N(1) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one C(1) atom. is represented by the CIF file [CIF]
data_Ba5(CN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.124
_cell_length_b   7.271
_cell_length_c   14.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.286
_cell_angle_gamma   126.417
_symmetry_Int_Tables_number   1
_cell_volume   505.995
_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  0.074  0.775  0.997  1.0
  Ba  Ba1  1  0.926  0.702  0.503  1.0
  Ba  Ba2  1  0.926  0.225  0.003  1.0
  Ba  Ba3  1  0.074  0.298  0.497  1.0
  Ba  Ba4  1  0.346  0.065  0.682  1.0
  Ba  Ba5  1  0.654  0.719  0.818  1.0
  Ba  Ba6  1  0.654  0.935  0.318  1.0
  Ba  Ba7  1  0.346  0.281  0.182  1.0
  Ba  Ba8  1  0.000  0.332  0.750  1.0
  Ba  Ba9  1  0.000  0.668  0.250  1.0
  C  C10  1  0.559  0.808  0.592  1.0
  C  C11  1  0.441  0.249  0.908  1.0
  C  C12  1  0.441  0.192  0.408  1.0
  C  C13  1  0.559  0.751  0.092  1.0
  N  N14  1  0.804  0.959  0.641  1.0
  N  N15  1  0.196  0.156  0.859  1.0
  N  N16  1  0.196  0.041  0.359  1.0
  N  N17  1  0.804  0.844  0.141  1.0
  N  N18  1  0.317  0.677  0.644  1.0
  N  N19  1  0.683  0.360  0.856  1.0
  N  N20  1  0.683  0.323  0.356  1.0
  N  N21  1  0.317  0.640  0.144  1.0
  N  N22  1  0.442  0.212  0.505  1.0
  N  N23  1  0.558  0.770  0.995  1.0
  N  N24  1  0.558  0.788  0.495  1.0
  N  N25  1  0.442  0.230  0.005  1.0
[/CIF]
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The material described by Ba5(CN3)2 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 7-coordinate geometry to two equivalent N(1), two equivalent N(2), and three 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 tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one C(1) atom. In the second N site, N(3) is bonded in a 1-coordinate geometry to one Ba(2), three equivalent Ba(1), and one C(1) atom. In the third N site, N(1) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one C(1) atom. is represented by the CIF file [CIF]
data_Ba5(CN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.124
_cell_length_b   7.271
_cell_length_c   14.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.286
_cell_angle_gamma   126.417
_symmetry_Int_Tables_number   1
_cell_volume   505.995
_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  0.074  0.775  0.997  1.0
  Ba  Ba1  1  0.926  0.702  0.503  1.0
  Ba  Ba2  1  0.926  0.225  0.003  1.0
  Ba  Ba3  1  0.074  0.298  0.497  1.0
  Ba  Ba4  1  0.346  0.065  0.682  1.0
  Ba  Ba5  1  0.654  0.719  0.818  1.0
  Ba  Ba6  1  0.654  0.935  0.318  1.0
  Ba  Ba7  1  0.346  0.281  0.182  1.0
  Ba  Ba8  1  0.000  0.332  0.750  1.0
  Ba  Ba9  1  0.000  0.668  0.250  1.0
  C  C10  1  0.559  0.808  0.592  1.0
  C  C11  1  0.441  0.249  0.908  1.0
  C  C12  1  0.441  0.192  0.408  1.0
  C  C13  1  0.559  0.751  0.092  1.0
  N  N14  1  0.804  0.959  0.641  1.0
  N  N15  1  0.196  0.156  0.859  1.0
  N  N16  1  0.196  0.041  0.359  1.0
  N  N17  1  0.804  0.844  0.141  1.0
  N  N18  1  0.317  0.677  0.644  1.0
  N  N19  1  0.683  0.360  0.856  1.0
  N  N20  1  0.683  0.323  0.356  1.0
  N  N21  1  0.317  0.640  0.144  1.0
  N  N22  1  0.442  0.212  0.505  1.0
  N  N23  1  0.558  0.770  0.995  1.0
  N  N24  1  0.558  0.788  0.495  1.0
  N  N25  1  0.442  0.230  0.005  1.0
[/CIF]
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