The crystal structure described by NaBa(FeAs)4 crystallizes in the orthorhombic Cmmm space group. Na(1) is bonded in a body-centered cubic geometry to four equivalent As(1) and four equivalent As(2) atoms. Ba(1) is bonded in a body-centered cubic geometry to four equivalent As(1) and four equivalent As(2) atoms. Fe(1) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and four equivalent Fe(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNa(FeAs)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.969
_cell_length_b   6.969
_cell_length_c   5.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.889
_symmetry_Int_Tables_number   1
_cell_volume   191.226
_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  0.500  0.500  0.500  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.750  1.0
  Fe  Fe3  1  0.000  0.500  0.250  1.0
  Fe  Fe4  1  0.000  0.500  0.750  1.0
  Fe  Fe5  1  0.500  0.000  0.250  1.0
  As  As6  1  0.350  0.650  0.000  1.0
  As  As7  1  0.850  0.150  0.500  1.0
  As  As8  1  0.150  0.850  0.500  1.0
  As  As9  1  0.650  0.350  0.000  1.0
[/CIF]
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The crystal structure described by NaBa(FeAs)4 crystallizes in the orthorhombic Cmmm space group. Na(1) is bonded in a body-centered cubic geometry to four equivalent As(1) and four equivalent As(2) atoms. Ba(1) is bonded in a body-centered cubic geometry to four equivalent As(1) and four equivalent As(2) atoms. Fe(1) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and four equivalent Fe(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNa(FeAs)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.969
_cell_length_b   6.969
_cell_length_c   5.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.889
_symmetry_Int_Tables_number   1
_cell_volume   191.226
_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  0.500  0.500  0.500  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.750  1.0
  Fe  Fe3  1  0.000  0.500  0.250  1.0
  Fe  Fe4  1  0.000  0.500  0.750  1.0
  Fe  Fe5  1  0.500  0.000  0.250  1.0
  As  As6  1  0.350  0.650  0.000  1.0
  As  As7  1  0.850  0.150  0.500  1.0
  As  As8  1  0.150  0.850  0.500  1.0
  As  As9  1  0.650  0.350  0.000  1.0
[/CIF]
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