The crystal structure described by Ba4MgC4(N4F)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one C(1), one N(1), one N(2), two equivalent N(3), two equivalent N(4), and two equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent F(1) atoms. Mg(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Ba(1), one N(1), and one N(2) atom. In the second C site, C(2) is bonded in a linear geometry to one N(3) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one C(1) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one C(1) atom. In the third N site, N(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Mg(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one C(2) atom. F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. is represented by the CIF file [CIF]
data_Ba4MgC4(N4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.640
_cell_length_b   8.492
_cell_length_c   8.557
_cell_angle_alpha   70.935
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.373
_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  0.167  0.211  0.413  1.0
  Ba  Ba1  1  0.667  0.789  0.087  1.0
  Ba  Ba2  1  0.833  0.789  0.587  1.0
  Ba  Ba3  1  0.333  0.211  0.913  1.0
  Ba  Ba4  1  0.671  0.244  0.257  1.0
  Ba  Ba5  1  0.171  0.756  0.243  1.0
  Ba  Ba6  1  0.329  0.756  0.743  1.0
  Ba  Ba7  1  0.829  0.244  0.757  1.0
  Mg  Mg8  1  0.000  0.500  0.000  1.0
  Mg  Mg9  1  0.500  0.500  0.500  1.0
  C  C10  1  0.855  0.505  0.354  1.0
  C  C11  1  0.355  0.495  0.146  1.0
  C  C12  1  0.145  0.495  0.646  1.0
  C  C13  1  0.645  0.505  0.854  1.0
  C  C14  1  0.945  0.077  0.160  1.0
  C  C15  1  0.445  0.923  0.340  1.0
  C  C16  1  0.055  0.923  0.840  1.0
  C  C17  1  0.555  0.077  0.660  1.0
  N  N18  1  0.956  0.499  0.254  1.0
  N  N19  1  0.456  0.501  0.246  1.0
  N  N20  1  0.044  0.501  0.746  1.0
  N  N21  1  0.544  0.499  0.754  1.0
  N  N22  1  0.252  0.489  0.047  1.0
  N  N23  1  0.752  0.511  0.453  1.0
  N  N24  1  0.748  0.511  0.953  1.0
  N  N25  1  0.248  0.489  0.547  1.0
  N  N26  1  0.999  0.217  0.090  1.0
  N  N27  1  0.499  0.783  0.410  1.0
  N  N28  1  0.001  0.783  0.910  1.0
  N  N29  1  0.501  0.217  0.590  1.0
  N  N30  1  0.387  0.062  0.267  1.0
  N  N31  1  0.887  0.938  0.233  1.0
  N  N32  1  0.613  0.938  0.733  1.0
  N  N33  1  0.113  0.062  0.767  1.0
  F  F34  1  0.869  0.130  0.498  1.0
  F  F35  1  0.369  0.870  0.002  1.0
  F  F36  1  0.131  0.870  0.502  1.0
  F  F37  1  0.631  0.130  0.998  1.0
[/CIF]
.
The crystal structure described by Ba4MgC4(N4F)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one C(1), one N(1), one N(2), two equivalent N(3), two equivalent N(4), and two equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent F(1) atoms. Mg(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Ba(1), one N(1), and one N(2) atom. In the second C site, C(2) is bonded in a linear geometry to one N(3) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one C(1) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one C(1) atom. In the third N site, N(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Mg(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one C(2) atom. F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. is represented by the CIF file [CIF]
data_Ba4MgC4(N4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.640
_cell_length_b   8.492
_cell_length_c   8.557
_cell_angle_alpha   70.935
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.373
_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  0.167  0.211  0.413  1.0
  Ba  Ba1  1  0.667  0.789  0.087  1.0
  Ba  Ba2  1  0.833  0.789  0.587  1.0
  Ba  Ba3  1  0.333  0.211  0.913  1.0
  Ba  Ba4  1  0.671  0.244  0.257  1.0
  Ba  Ba5  1  0.171  0.756  0.243  1.0
  Ba  Ba6  1  0.329  0.756  0.743  1.0
  Ba  Ba7  1  0.829  0.244  0.757  1.0
  Mg  Mg8  1  0.000  0.500  0.000  1.0
  Mg  Mg9  1  0.500  0.500  0.500  1.0
  C  C10  1  0.855  0.505  0.354  1.0
  C  C11  1  0.355  0.495  0.146  1.0
  C  C12  1  0.145  0.495  0.646  1.0
  C  C13  1  0.645  0.505  0.854  1.0
  C  C14  1  0.945  0.077  0.160  1.0
  C  C15  1  0.445  0.923  0.340  1.0
  C  C16  1  0.055  0.923  0.840  1.0
  C  C17  1  0.555  0.077  0.660  1.0
  N  N18  1  0.956  0.499  0.254  1.0
  N  N19  1  0.456  0.501  0.246  1.0
  N  N20  1  0.044  0.501  0.746  1.0
  N  N21  1  0.544  0.499  0.754  1.0
  N  N22  1  0.252  0.489  0.047  1.0
  N  N23  1  0.752  0.511  0.453  1.0
  N  N24  1  0.748  0.511  0.953  1.0
  N  N25  1  0.248  0.489  0.547  1.0
  N  N26  1  0.999  0.217  0.090  1.0
  N  N27  1  0.499  0.783  0.410  1.0
  N  N28  1  0.001  0.783  0.910  1.0
  N  N29  1  0.501  0.217  0.590  1.0
  N  N30  1  0.387  0.062  0.267  1.0
  N  N31  1  0.887  0.938  0.233  1.0
  N  N32  1  0.613  0.938  0.733  1.0
  N  N33  1  0.113  0.062  0.767  1.0
  F  F34  1  0.869  0.130  0.498  1.0
  F  F35  1  0.369  0.870  0.002  1.0
  F  F36  1  0.131  0.870  0.502  1.0
  F  F37  1  0.631  0.130  0.998  1.0
[/CIF]
.