The material structure described by ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent Ga(2) and eight equivalent Ga(1) atoms to form ZrGa12 cuboctahedra that share corners with four equivalent Zr(1)Ga12 cuboctahedra, edges with eight equivalent Zr(1)Ga12 cuboctahedra, edges with sixteen equivalent Ga(1)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(1)Zr4Ga8 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with twelve equivalent Ga(1)Zr4Ga8 cuboctahedra, edges with eight equivalent Zr(1)Ga12 cuboctahedra, edges with eight equivalent Ga(1)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with ten equivalent Ga(1)Zr4Ga8 cuboctahedra. In the second Ga site, Ga(2) is bonded in a square co-planar geometry to four equivalent Zr(1) and eight equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_ZrGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.886
_cell_length_b   3.886
_cell_length_c   5.316
_cell_angle_alpha   111.441
_cell_angle_beta   111.441
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   68.720
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.750  0.250  0.500  1.0
  Ga  Ga2  1  0.500  0.500  0.000  1.0
  Ga  Ga3  1  0.250  0.750  0.500  1.0
[/CIF]
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The material structure described by ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent Ga(2) and eight equivalent Ga(1) atoms to form ZrGa12 cuboctahedra that share corners with four equivalent Zr(1)Ga12 cuboctahedra, edges with eight equivalent Zr(1)Ga12 cuboctahedra, edges with sixteen equivalent Ga(1)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(1)Zr4Ga8 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with twelve equivalent Ga(1)Zr4Ga8 cuboctahedra, edges with eight equivalent Zr(1)Ga12 cuboctahedra, edges with eight equivalent Ga(1)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with ten equivalent Ga(1)Zr4Ga8 cuboctahedra. In the second Ga site, Ga(2) is bonded in a square co-planar geometry to four equivalent Zr(1) and eight equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_ZrGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.886
_cell_length_b   3.886
_cell_length_c   5.316
_cell_angle_alpha   111.441
_cell_angle_beta   111.441
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   68.720
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.750  0.250  0.500  1.0
  Ga  Ga2  1  0.500  0.500  0.000  1.0
  Ga  Ga3  1  0.250  0.750  0.500  1.0
[/CIF]
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