The material described by NaBa2(FeAs)6 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a body-centered cubic geometry to two equivalent As(1), two equivalent As(2), and four equivalent As(3) atoms. Ba(1) is bonded in a body-centered cubic geometry to two equivalent As(3), three equivalent As(1), and three equivalent As(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent As(1) and two equivalent As(3) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. In the second Fe site, Fe(2) is bonded to one As(1), one As(3), and two equivalent As(2) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Na(1), three equivalent Ba(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one Na(1), three equivalent Ba(1), and four equivalent Fe(2) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Ba2Na(FeAs)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.502
_cell_length_b   6.998
_cell_length_c   8.803
_cell_angle_alpha   112.204
_cell_angle_beta   71.789
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.376
_cell_formula_units_Z   1
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  0.338  0.000  0.324  1.0
  Ba  Ba1  1  0.662  1.000  0.676  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.251  0.500  0.000  1.0
  Fe  Fe4  1  0.917  0.499  0.667  1.0
  Fe  Fe5  1  0.583  0.501  0.333  1.0
  Fe  Fe6  1  0.417  0.499  0.667  1.0
  Fe  Fe7  1  0.083  0.501  0.333  1.0
  Fe  Fe8  1  0.749  0.500  0.000  1.0
  As  As9  1  0.117  0.301  0.767  1.0
  As  As10  1  0.783  0.304  0.434  1.0
  As  As11  1  0.449  0.301  0.102  1.0
  As  As12  1  0.551  0.699  0.898  1.0
  As  As13  1  0.217  0.696  0.566  1.0
  As  As14  1  0.883  0.699  0.233  1.0
[/CIF]
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The material described by NaBa2(FeAs)6 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a body-centered cubic geometry to two equivalent As(1), two equivalent As(2), and four equivalent As(3) atoms. Ba(1) is bonded in a body-centered cubic geometry to two equivalent As(3), three equivalent As(1), and three equivalent As(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent As(1) and two equivalent As(3) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. In the second Fe site, Fe(2) is bonded to one As(1), one As(3), and two equivalent As(2) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Na(1), three equivalent Ba(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one Na(1), three equivalent Ba(1), and four equivalent Fe(2) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Ba2Na(FeAs)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.502
_cell_length_b   6.998
_cell_length_c   8.803
_cell_angle_alpha   112.204
_cell_angle_beta   71.789
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.376
_cell_formula_units_Z   1
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  0.338  0.000  0.324  1.0
  Ba  Ba1  1  0.662  1.000  0.676  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.251  0.500  0.000  1.0
  Fe  Fe4  1  0.917  0.499  0.667  1.0
  Fe  Fe5  1  0.583  0.501  0.333  1.0
  Fe  Fe6  1  0.417  0.499  0.667  1.0
  Fe  Fe7  1  0.083  0.501  0.333  1.0
  Fe  Fe8  1  0.749  0.500  0.000  1.0
  As  As9  1  0.117  0.301  0.767  1.0
  As  As10  1  0.783  0.304  0.434  1.0
  As  As11  1  0.449  0.301  0.102  1.0
  As  As12  1  0.551  0.699  0.898  1.0
  As  As13  1  0.217  0.696  0.566  1.0
  As  As14  1  0.883  0.699  0.233  1.0
[/CIF]
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