The material structure described by ZrCr3Al crystallizes in the orthorhombic Cmcm space group. Zr(1) is bonded in a 12-coordinate geometry to two equivalent Cr(2), six equivalent Cr(1), and four equivalent Al(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), one Cr(1), three equivalent Cr(2), and two equivalent Al(1) atoms. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to two equivalent Zr(1), six equivalent Cr(1), and two equivalent Al(1) atoms. Al(1) is bonded to four equivalent Zr(1), two equivalent Cr(2), four equivalent Cr(1), and two equivalent Al(1) atoms to form a mixture of corner, edge, and face-sharing AlZr4Al2Cr6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   5.347
_cell_length_c   4.918
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   65.215
_symmetry_Int_Tables_number   1
_cell_volume   152.233
_cell_formula_units_Z   2
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  0.199  0.400  0.750  1.0
  Zr  Zr1  1  0.801  0.600  0.250  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  Cr  Cr4  1  0.651  0.388  0.750  1.0
  Cr  Cr5  1  0.392  0.804  0.750  1.0
  Cr  Cr6  1  0.651  0.961  0.750  1.0
  Cr  Cr7  1  0.349  0.612  0.250  1.0
  Cr  Cr8  1  0.608  0.196  0.250  1.0
  Cr  Cr9  1  0.349  0.039  0.250  1.0
[/CIF]
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The material structure described by ZrCr3Al crystallizes in the orthorhombic Cmcm space group. Zr(1) is bonded in a 12-coordinate geometry to two equivalent Cr(2), six equivalent Cr(1), and four equivalent Al(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), one Cr(1), three equivalent Cr(2), and two equivalent Al(1) atoms. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to two equivalent Zr(1), six equivalent Cr(1), and two equivalent Al(1) atoms. Al(1) is bonded to four equivalent Zr(1), two equivalent Cr(2), four equivalent Cr(1), and two equivalent Al(1) atoms to form a mixture of corner, edge, and face-sharing AlZr4Al2Cr6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   5.347
_cell_length_c   4.918
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   65.215
_symmetry_Int_Tables_number   1
_cell_volume   152.233
_cell_formula_units_Z   2
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  0.199  0.400  0.750  1.0
  Zr  Zr1  1  0.801  0.600  0.250  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  Cr  Cr4  1  0.651  0.388  0.750  1.0
  Cr  Cr5  1  0.392  0.804  0.750  1.0
  Cr  Cr6  1  0.651  0.961  0.750  1.0
  Cr  Cr7  1  0.349  0.612  0.250  1.0
  Cr  Cr8  1  0.608  0.196  0.250  1.0
  Cr  Cr9  1  0.349  0.039  0.250  1.0
[/CIF]
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