The crystal structure described by Ca(GaAs)2 crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent As(1) atoms to form CaAs6 octahedra that share corners with six equivalent Ga(1)GaAs3 tetrahedra, edges with six equivalent Ca(1)As6 octahedra, and edges with six equivalent Ga(1)GaAs3 tetrahedra. Ga(1) is bonded to one Ga(1) and three equivalent As(1) atoms to form distorted GaGaAs3 tetrahedra that share corners with three equivalent Ca(1)As6 octahedra, corners with three equivalent As(1)Ca3Ga3 octahedra, corners with six equivalent Ga(1)GaAs3 tetrahedra, and edges with three equivalent Ca(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 16-66°. As(1) is bonded to three equivalent Ca(1) and three equivalent Ga(1) atoms to form AsCa3Ga3 octahedra that share corners with three equivalent As(1)Ca3Ga3 octahedra, corners with three equivalent Ga(1)GaAs3 tetrahedra, and edges with nine equivalent As(1)Ca3Ga3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ca(GaAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.644
_cell_length_b   8.644
_cell_length_c   8.644
_cell_angle_alpha   26.684
_cell_angle_beta   26.684
_cell_angle_gamma   26.684
_symmetry_Int_Tables_number   1
_cell_volume   114.827
_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
  Ga  Ga1  1  0.549  0.549  0.549  1.0
  Ga  Ga2  1  0.451  0.451  0.451  1.0
  As  As3  1  0.744  0.744  0.744  1.0
  As  As4  1  0.256  0.256  0.256  1.0
[/CIF]
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The crystal structure described by Ca(GaAs)2 crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent As(1) atoms to form CaAs6 octahedra that share corners with six equivalent Ga(1)GaAs3 tetrahedra, edges with six equivalent Ca(1)As6 octahedra, and edges with six equivalent Ga(1)GaAs3 tetrahedra. Ga(1) is bonded to one Ga(1) and three equivalent As(1) atoms to form distorted GaGaAs3 tetrahedra that share corners with three equivalent Ca(1)As6 octahedra, corners with three equivalent As(1)Ca3Ga3 octahedra, corners with six equivalent Ga(1)GaAs3 tetrahedra, and edges with three equivalent Ca(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 16-66°. As(1) is bonded to three equivalent Ca(1) and three equivalent Ga(1) atoms to form AsCa3Ga3 octahedra that share corners with three equivalent As(1)Ca3Ga3 octahedra, corners with three equivalent Ga(1)GaAs3 tetrahedra, and edges with nine equivalent As(1)Ca3Ga3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ca(GaAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.644
_cell_length_b   8.644
_cell_length_c   8.644
_cell_angle_alpha   26.684
_cell_angle_beta   26.684
_cell_angle_gamma   26.684
_symmetry_Int_Tables_number   1
_cell_volume   114.827
_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
  Ga  Ga1  1  0.549  0.549  0.549  1.0
  Ga  Ga2  1  0.451  0.451  0.451  1.0
  As  As3  1  0.744  0.744  0.744  1.0
  As  As4  1  0.256  0.256  0.256  1.0
[/CIF]
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