The structure described by NaZn4As3 crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent As(1) atoms to form distorted NaAs6 octahedra that share corners with six equivalent Zn(2)As4 tetrahedra and edges with six equivalent Na(1)As6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one As(2) and three equivalent As(1) atoms. In the second Zn site, Zn(2) is bonded to one As(1) and three equivalent As(2) atoms to form ZnAs4 tetrahedra that share corners with three equivalent Na(1)As6 octahedra, corners with nine equivalent Zn(2)As4 tetrahedra, and edges with three equivalent Zn(2)As4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), one Zn(2), and three equivalent Zn(1) atoms. In the second As site, As(2) is bonded in a distorted body-centered cubic geometry to two equivalent Zn(1) and six equivalent Zn(2) atoms. is represented by the CIF file [CIF]
data_NaZn4As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.199
_cell_length_b   4.199
_cell_length_c   11.227
_cell_angle_alpha   79.222
_cell_angle_beta   79.222
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   167.398
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Zn  Zn1  1  0.908  0.908  0.275  1.0
  Zn  Zn2  1  0.092  0.092  0.725  1.0
  Zn  Zn3  1  0.699  0.699  0.902  1.0
  Zn  Zn4  1  0.301  0.301  0.098  1.0
  As  As5  1  0.775  0.775  0.676  1.0
  As  As6  1  0.225  0.225  0.324  1.0
  As  As7  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by NaZn4As3 crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent As(1) atoms to form distorted NaAs6 octahedra that share corners with six equivalent Zn(2)As4 tetrahedra and edges with six equivalent Na(1)As6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one As(2) and three equivalent As(1) atoms. In the second Zn site, Zn(2) is bonded to one As(1) and three equivalent As(2) atoms to form ZnAs4 tetrahedra that share corners with three equivalent Na(1)As6 octahedra, corners with nine equivalent Zn(2)As4 tetrahedra, and edges with three equivalent Zn(2)As4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), one Zn(2), and three equivalent Zn(1) atoms. In the second As site, As(2) is bonded in a distorted body-centered cubic geometry to two equivalent Zn(1) and six equivalent Zn(2) atoms. is represented by the CIF file [CIF]
data_NaZn4As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.199
_cell_length_b   4.199
_cell_length_c   11.227
_cell_angle_alpha   79.222
_cell_angle_beta   79.222
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   167.398
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Zn  Zn1  1  0.908  0.908  0.275  1.0
  Zn  Zn2  1  0.092  0.092  0.725  1.0
  Zn  Zn3  1  0.699  0.699  0.902  1.0
  Zn  Zn4  1  0.301  0.301  0.098  1.0
  As  As5  1  0.775  0.775  0.676  1.0
  As  As6  1  0.225  0.225  0.324  1.0
  As  As7  1  0.000  0.000  0.000  1.0
[/CIF]
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