The material structure described by Zr2Al3C4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Al(2)C6 octahedra, edges with three equivalent Al(2)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to three equivalent Zr(2) and three equivalent Al(3) atoms. In the second Al site, Al(2) is bonded to three equivalent C(2) and three equivalent C(4) atoms to form AlC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent C(1)Al3C tetrahedra, edges with three equivalent Zr(1)C6 octahedra, and edges with six equivalent Al(2)C6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third Al site, Al(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Al(1) and three equivalent C(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Al(3) and one C(4) atom to form CAl3C tetrahedra that share corners with three equivalent Al(2)C6 octahedra and corners with six equivalent C(1)Al3C tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the second C site, C(2) is bonded to three equivalent Zr(1) and three equivalent Al(2) atoms to form CZr3Al3 octahedra that share corners with three equivalent C(3)Zr6 octahedra, edges with three equivalent C(3)Zr6 octahedra, and edges with six equivalent C(2)Zr3Al3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(2)Zr3Al3 octahedra, edges with three equivalent C(2)Zr3Al3 octahedra, and edges with six equivalent C(3)Zr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth C site, C(4) is bonded in a rectangular see-saw-like geometry to three equivalent Al(2) and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2Al3C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.240
_cell_length_b   3.240
_cell_length_c   26.903
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   244.608
_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  0.333  0.667  0.212  1.0
  Zr  Zr1  1  0.667  0.333  0.312  1.0
  Zr  Zr2  1  0.333  0.667  0.812  1.0
  Zr  Zr3  1  0.667  0.333  0.712  1.0
  Al  Al4  1  0.000  0.000  0.903  1.0
  Al  Al5  1  0.000  0.000  0.123  1.0
  Al  Al6  1  0.667  0.333  0.987  1.0
  Al  Al7  1  0.000  0.000  0.403  1.0
  Al  Al8  1  0.000  0.000  0.623  1.0
  Al  Al9  1  0.333  0.667  0.487  1.0
  C  C10  1  0.667  0.333  0.522  1.0
  C  C11  1  0.333  0.667  0.661  1.0
  C  C12  1  0.333  0.667  0.022  1.0
  C  C13  1  0.000  0.000  0.266  1.0
  C  C14  1  0.333  0.667  0.071  1.0
  C  C15  1  0.667  0.333  0.161  1.0
  C  C16  1  0.000  0.000  0.766  1.0
  C  C17  1  0.667  0.333  0.571  1.0
[/CIF]
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The material structure described by Zr2Al3C4 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Al(2)C6 octahedra, edges with three equivalent Al(2)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to three equivalent Zr(2) and three equivalent Al(3) atoms. In the second Al site, Al(2) is bonded to three equivalent C(2) and three equivalent C(4) atoms to form AlC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent C(1)Al3C tetrahedra, edges with three equivalent Zr(1)C6 octahedra, and edges with six equivalent Al(2)C6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third Al site, Al(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Al(1) and three equivalent C(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Al(3) and one C(4) atom to form CAl3C tetrahedra that share corners with three equivalent Al(2)C6 octahedra and corners with six equivalent C(1)Al3C tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the second C site, C(2) is bonded to three equivalent Zr(1) and three equivalent Al(2) atoms to form CZr3Al3 octahedra that share corners with three equivalent C(3)Zr6 octahedra, edges with three equivalent C(3)Zr6 octahedra, and edges with six equivalent C(2)Zr3Al3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(2)Zr3Al3 octahedra, edges with three equivalent C(2)Zr3Al3 octahedra, and edges with six equivalent C(3)Zr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth C site, C(4) is bonded in a rectangular see-saw-like geometry to three equivalent Al(2) and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2Al3C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.240
_cell_length_b   3.240
_cell_length_c   26.903
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   244.608
_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  0.333  0.667  0.212  1.0
  Zr  Zr1  1  0.667  0.333  0.312  1.0
  Zr  Zr2  1  0.333  0.667  0.812  1.0
  Zr  Zr3  1  0.667  0.333  0.712  1.0
  Al  Al4  1  0.000  0.000  0.903  1.0
  Al  Al5  1  0.000  0.000  0.123  1.0
  Al  Al6  1  0.667  0.333  0.987  1.0
  Al  Al7  1  0.000  0.000  0.403  1.0
  Al  Al8  1  0.000  0.000  0.623  1.0
  Al  Al9  1  0.333  0.667  0.487  1.0
  C  C10  1  0.667  0.333  0.522  1.0
  C  C11  1  0.333  0.667  0.661  1.0
  C  C12  1  0.333  0.667  0.022  1.0
  C  C13  1  0.000  0.000  0.266  1.0
  C  C14  1  0.333  0.667  0.071  1.0
  C  C15  1  0.667  0.333  0.161  1.0
  C  C16  1  0.000  0.000  0.766  1.0
  C  C17  1  0.667  0.333  0.571  1.0
[/CIF]
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