The compound described by LiCrAlO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with six equivalent Al(1)O4 tetrahedra and  an edgeedge with one Li(1)O4 tetrahedra. Cr(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with six equivalent Li(1)O4 tetrahedra and  an edgeedge with one Al(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Al(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Al(1) atom to form distorted edge-sharing OLiAlCr2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAlCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.685
_cell_length_b   5.788
_cell_length_c   5.789
_cell_angle_alpha   62.206
_cell_angle_beta   61.500
_cell_angle_gamma   61.072
_symmetry_Int_Tables_number   1
_cell_volume   139.467
_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
  Li  Li0  1  0.762  0.653  0.630  1.0
  Li  Li1  1  0.238  0.347  0.370  1.0
  Al  Al2  1  0.048  0.851  0.863  1.0
  Al  Al3  1  0.952  0.149  0.137  1.0
  Cr  Cr4  1  0.489  0.750  0.249  1.0
  Cr  Cr5  1  0.511  0.250  0.751  1.0
  O  O6  1  0.375  0.671  0.666  1.0
  O  O7  1  0.754  0.833  0.844  1.0
  O  O8  1  0.011  0.781  0.219  1.0
  O  O9  1  0.989  0.219  0.781  1.0
  O  O10  1  0.246  0.167  0.156  1.0
  O  O11  1  0.625  0.329  0.334  1.0
[/CIF]
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The compound described by LiCrAlO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with six equivalent Al(1)O4 tetrahedra and  an edgeedge with one Li(1)O4 tetrahedra. Cr(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with six equivalent Li(1)O4 tetrahedra and  an edgeedge with one Al(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Al(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Al(1) atom to form distorted edge-sharing OLiAlCr2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAlCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.685
_cell_length_b   5.788
_cell_length_c   5.789
_cell_angle_alpha   62.206
_cell_angle_beta   61.500
_cell_angle_gamma   61.072
_symmetry_Int_Tables_number   1
_cell_volume   139.467
_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
  Li  Li0  1  0.762  0.653  0.630  1.0
  Li  Li1  1  0.238  0.347  0.370  1.0
  Al  Al2  1  0.048  0.851  0.863  1.0
  Al  Al3  1  0.952  0.149  0.137  1.0
  Cr  Cr4  1  0.489  0.750  0.249  1.0
  Cr  Cr5  1  0.511  0.250  0.751  1.0
  O  O6  1  0.375  0.671  0.666  1.0
  O  O7  1  0.754  0.833  0.844  1.0
  O  O8  1  0.011  0.781  0.219  1.0
  O  O9  1  0.989  0.219  0.781  1.0
  O  O10  1  0.246  0.167  0.156  1.0
  O  O11  1  0.625  0.329  0.334  1.0
[/CIF]
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