The crystal structure described by TbCuZnAs2 crystallizes in the trigonal P3m1 space group. Tb(1) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form distorted TbAs6 octahedra that share corners with six equivalent Cu(1)As4 tetrahedra, corners with six equivalent Zn(1)As4 tetrahedra, edges with six equivalent Tb(1)As6 octahedra, edges with three equivalent Cu(1)As4 tetrahedra, and edges with three equivalent Zn(1)As4 tetrahedra. Cu(1) is bonded to one As(1) and three equivalent As(2) atoms to form distorted CuAs4 tetrahedra that share corners with six equivalent Tb(1)As6 octahedra, corners with six equivalent Cu(1)As4 tetrahedra, edges with three equivalent Tb(1)As6 octahedra, and edges with three equivalent Zn(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-53°. Zn(1) is bonded to one As(2) and three equivalent As(1) atoms to form distorted ZnAs4 tetrahedra that share corners with six equivalent Tb(1)As6 octahedra, corners with six equivalent Zn(1)As4 tetrahedra, edges with three equivalent Tb(1)As6 octahedra, and edges with three equivalent Cu(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-56°. There are two inequivalent As sites. In the first As site, As(1) is bonded to three equivalent Tb(1), one Cu(1), and three equivalent Zn(1) atoms to form distorted AsTb3Zn3Cu pentagonal bipyramids that share corners with three equivalent As(2)Tb3ZnCu3 pentagonal bipyramids, edges with six equivalent As(1)Tb3Zn3Cu pentagonal bipyramids, and edges with six equivalent As(2)Tb3ZnCu3 pentagonal bipyramids. In the second As site, As(2) is bonded to three equivalent Tb(1), three equivalent Cu(1), and one Zn(1) atom to form distorted AsTb3ZnCu3 pentagonal bipyramids that share corners with three equivalent As(1)Tb3Zn3Cu pentagonal bipyramids, edges with six equivalent As(1)Tb3Zn3Cu pentagonal bipyramids, and edges with six equivalent As(2)Tb3ZnCu3 pentagonal bipyramids. is represented by the CIF card [CIF]
data_TbZnCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.126
_cell_length_b   4.126
_cell_length_c   6.724
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   99.111
_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
  Tb  Tb0  1  0.667  0.333  0.984  1.0
  Zn  Zn1  1  0.333  0.667  0.376  1.0
  Cu  Cu2  1  0.000  0.000  0.640  1.0
  As  As3  1  0.000  0.000  0.252  1.0
  As  As4  1  0.333  0.667  0.748  1.0
[/CIF]
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The crystal structure described by TbCuZnAs2 crystallizes in the trigonal P3m1 space group. Tb(1) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form distorted TbAs6 octahedra that share corners with six equivalent Cu(1)As4 tetrahedra, corners with six equivalent Zn(1)As4 tetrahedra, edges with six equivalent Tb(1)As6 octahedra, edges with three equivalent Cu(1)As4 tetrahedra, and edges with three equivalent Zn(1)As4 tetrahedra. Cu(1) is bonded to one As(1) and three equivalent As(2) atoms to form distorted CuAs4 tetrahedra that share corners with six equivalent Tb(1)As6 octahedra, corners with six equivalent Cu(1)As4 tetrahedra, edges with three equivalent Tb(1)As6 octahedra, and edges with three equivalent Zn(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-53°. Zn(1) is bonded to one As(2) and three equivalent As(1) atoms to form distorted ZnAs4 tetrahedra that share corners with six equivalent Tb(1)As6 octahedra, corners with six equivalent Zn(1)As4 tetrahedra, edges with three equivalent Tb(1)As6 octahedra, and edges with three equivalent Cu(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-56°. There are two inequivalent As sites. In the first As site, As(1) is bonded to three equivalent Tb(1), one Cu(1), and three equivalent Zn(1) atoms to form distorted AsTb3Zn3Cu pentagonal bipyramids that share corners with three equivalent As(2)Tb3ZnCu3 pentagonal bipyramids, edges with six equivalent As(1)Tb3Zn3Cu pentagonal bipyramids, and edges with six equivalent As(2)Tb3ZnCu3 pentagonal bipyramids. In the second As site, As(2) is bonded to three equivalent Tb(1), three equivalent Cu(1), and one Zn(1) atom to form distorted AsTb3ZnCu3 pentagonal bipyramids that share corners with three equivalent As(1)Tb3Zn3Cu pentagonal bipyramids, edges with six equivalent As(1)Tb3Zn3Cu pentagonal bipyramids, and edges with six equivalent As(2)Tb3ZnCu3 pentagonal bipyramids. is represented by the CIF card [CIF]
data_TbZnCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.126
_cell_length_b   4.126
_cell_length_c   6.724
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   99.111
_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
  Tb  Tb0  1  0.667  0.333  0.984  1.0
  Zn  Zn1  1  0.333  0.667  0.376  1.0
  Cu  Cu2  1  0.000  0.000  0.640  1.0
  As  As3  1  0.000  0.000  0.252  1.0
  As  As4  1  0.333  0.667  0.748  1.0
[/CIF]
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