The material described by Al4C3 crystallizes in the triclinic P1 space group. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one C(2), one C(3), and two equivalent C(1) atoms. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one C(3) atom. In the third Al site, Al(3) is bonded in a distorted rectangular see-saw-like geometry to one C(1), one C(3), and two equivalent C(2) atoms. In the fourth Al site, Al(4) is bonded in a water-like geometry to one C(1) and one C(2) atom. There are three inequivalent C sites. In the first C site, C(1) is bonded to one Al(2), one Al(3), one Al(4), two equivalent Al(1), and one C(3) atom to form distorted corner-sharing CAl5C octahedra. The corner-sharing octahedral tilt angles are 9°. In the second C site, C(2) is bonded in a 6-coordinate geometry to one Al(1), one Al(2), one Al(4), two equivalent Al(3), and one C(3) atom. In the third C site, C(3) is bonded in a 5-coordinate geometry to one Al(1), one Al(2), one Al(3), one C(1), and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al4C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.490
_cell_length_b   4.531
_cell_length_c   5.029
_cell_angle_alpha   90.764
_cell_angle_beta   111.751
_cell_angle_gamma   119.174
_symmetry_Int_Tables_number   1
_cell_volume   80.558
_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
  Al  Al0  1  0.071  0.457  0.966  1.0
  Al  Al1  1  0.208  0.035  0.654  1.0
  Al  Al2  1  0.628  0.234  0.287  1.0
  Al  Al3  1  0.523  0.695  0.634  1.0
  C  C4  1  0.053  0.918  0.991  1.0
  C  C5  1  0.642  0.709  0.281  1.0
  C  C6  1  0.924  0.003  0.203  1.0
[/CIF]
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The material described by Al4C3 crystallizes in the triclinic P1 space group. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one C(2), one C(3), and two equivalent C(1) atoms. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one C(3) atom. In the third Al site, Al(3) is bonded in a distorted rectangular see-saw-like geometry to one C(1), one C(3), and two equivalent C(2) atoms. In the fourth Al site, Al(4) is bonded in a water-like geometry to one C(1) and one C(2) atom. There are three inequivalent C sites. In the first C site, C(1) is bonded to one Al(2), one Al(3), one Al(4), two equivalent Al(1), and one C(3) atom to form distorted corner-sharing CAl5C octahedra. The corner-sharing octahedral tilt angles are 9°. In the second C site, C(2) is bonded in a 6-coordinate geometry to one Al(1), one Al(2), one Al(4), two equivalent Al(3), and one C(3) atom. In the third C site, C(3) is bonded in a 5-coordinate geometry to one Al(1), one Al(2), one Al(3), one C(1), and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al4C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.490
_cell_length_b   4.531
_cell_length_c   5.029
_cell_angle_alpha   90.764
_cell_angle_beta   111.751
_cell_angle_gamma   119.174
_symmetry_Int_Tables_number   1
_cell_volume   80.558
_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
  Al  Al0  1  0.071  0.457  0.966  1.0
  Al  Al1  1  0.208  0.035  0.654  1.0
  Al  Al2  1  0.628  0.234  0.287  1.0
  Al  Al3  1  0.523  0.695  0.634  1.0
  C  C4  1  0.053  0.918  0.991  1.0
  C  C5  1  0.642  0.709  0.281  1.0
  C  C6  1  0.924  0.003  0.203  1.0
[/CIF]
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