The structure described by CaZn2As2 crystallizes in the trigonal P-3m1 space group. Ca(1) is bonded to six equivalent As(1) atoms to form CaAs6 octahedra that share corners with twelve equivalent Zn(1)As4 tetrahedra, edges with six equivalent Ca(1)As6 octahedra, and edges with six equivalent Zn(1)As4 tetrahedra. Zn(1) is bonded to four equivalent As(1) atoms to form ZnAs4 tetrahedra that share corners with six equivalent Ca(1)As6 octahedra, corners with six equivalent Zn(1)As4 tetrahedra, edges with three equivalent Ca(1)As6 octahedra, and edges with three equivalent Zn(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-53°. As(1) is bonded to three equivalent Ca(1) and four equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing AsCa3Zn4 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Ca(ZnAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.149
_cell_length_b   4.149
_cell_length_c   7.007
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   104.442
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.333  0.667  0.630  1.0
  Zn  Zn2  1  0.667  0.333  0.370  1.0
  As  As3  1  0.333  0.667  0.260  1.0
  As  As4  1  0.667  0.333  0.740  1.0
[/CIF]
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The structure described by CaZn2As2 crystallizes in the trigonal P-3m1 space group. Ca(1) is bonded to six equivalent As(1) atoms to form CaAs6 octahedra that share corners with twelve equivalent Zn(1)As4 tetrahedra, edges with six equivalent Ca(1)As6 octahedra, and edges with six equivalent Zn(1)As4 tetrahedra. Zn(1) is bonded to four equivalent As(1) atoms to form ZnAs4 tetrahedra that share corners with six equivalent Ca(1)As6 octahedra, corners with six equivalent Zn(1)As4 tetrahedra, edges with three equivalent Ca(1)As6 octahedra, and edges with three equivalent Zn(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-53°. As(1) is bonded to three equivalent Ca(1) and four equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing AsCa3Zn4 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Ca(ZnAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.149
_cell_length_b   4.149
_cell_length_c   7.007
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   104.442
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.333  0.667  0.630  1.0
  Zn  Zn2  1  0.667  0.333  0.370  1.0
  As  As3  1  0.333  0.667  0.260  1.0
  As  As4  1  0.667  0.333  0.740  1.0
[/CIF]
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