The material described by Zr2CrAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Cr(1), and nine equivalent Al(1) atoms. Cr(1) is bonded to six equivalent Zr(1) and six equivalent Al(1) atoms to form CrZr6Al6 cuboctahedra that share corners with six equivalent Cr(1)Zr6Al6 cuboctahedra, corners with twelve equivalent Al(1)Zr6Al4Cr2 cuboctahedra, edges with six equivalent Cr(1)Zr6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Zr6Al4Cr2 cuboctahedra. Al(1) is bonded to six equivalent Zr(1), two equivalent Cr(1), and four equivalent Al(1) atoms to form AlZr6Al4Cr2 cuboctahedra that share corners with four equivalent Cr(1)Zr6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Zr6Al4Cr2 cuboctahedra, edges with six equivalent Al(1)Zr6Al4Cr2 cuboctahedra, faces with six equivalent Cr(1)Zr6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Zr6Al4Cr2 cuboctahedra. is represented by the CIF file [CIF]
data_Zr2Al3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.242
_cell_length_b   5.242
_cell_length_c   5.242
_cell_angle_alpha   60.666
_cell_angle_beta   60.666
_cell_angle_gamma   60.666
_symmetry_Int_Tables_number   1
_cell_volume   103.358
_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  0.629  0.629  0.629  1.0
  Zr  Zr1  1  0.371  0.371  0.371  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  Al  Al4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Zr2CrAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Cr(1), and nine equivalent Al(1) atoms. Cr(1) is bonded to six equivalent Zr(1) and six equivalent Al(1) atoms to form CrZr6Al6 cuboctahedra that share corners with six equivalent Cr(1)Zr6Al6 cuboctahedra, corners with twelve equivalent Al(1)Zr6Al4Cr2 cuboctahedra, edges with six equivalent Cr(1)Zr6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Zr6Al4Cr2 cuboctahedra. Al(1) is bonded to six equivalent Zr(1), two equivalent Cr(1), and four equivalent Al(1) atoms to form AlZr6Al4Cr2 cuboctahedra that share corners with four equivalent Cr(1)Zr6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Zr6Al4Cr2 cuboctahedra, edges with six equivalent Al(1)Zr6Al4Cr2 cuboctahedra, faces with six equivalent Cr(1)Zr6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Zr6Al4Cr2 cuboctahedra. is represented by the CIF file [CIF]
data_Zr2Al3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.242
_cell_length_b   5.242
_cell_length_c   5.242
_cell_angle_alpha   60.666
_cell_angle_beta   60.666
_cell_angle_gamma   60.666
_symmetry_Int_Tables_number   1
_cell_volume   103.358
_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  0.629  0.629  0.629  1.0
  Zr  Zr1  1  0.371  0.371  0.371  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  Al  Al4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
[/CIF]
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