The material structure described by LiCr2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Cr(1)O6 octahedra, and edges with five equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCr2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.213
_cell_length_b   5.213
_cell_length_c   5.277
_cell_angle_alpha   79.593
_cell_angle_beta   79.593
_cell_angle_gamma   119.073
_symmetry_Int_Tables_number   1
_cell_volume   117.098
_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  0.085  0.915  0.750  1.0
  Li  Li1  1  0.915  0.085  0.250  1.0
  Cr  Cr2  1  0.754  0.246  0.750  1.0
  Cr  Cr3  1  0.414  0.586  0.750  1.0
  Cr  Cr4  1  0.586  0.414  0.250  1.0
  Cr  Cr5  1  0.246  0.754  0.250  1.0
  O  O6  1  0.823  0.642  0.491  1.0
  O  O7  1  0.642  0.823  0.991  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.358  0.177  0.009  1.0
  O  O10  1  0.500  0.000  0.500  1.0
  O  O11  1  0.177  0.358  0.509  1.0
[/CIF]
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The material structure described by LiCr2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Cr(1)O6 octahedra, and edges with five equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr4 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCr2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.213
_cell_length_b   5.213
_cell_length_c   5.277
_cell_angle_alpha   79.593
_cell_angle_beta   79.593
_cell_angle_gamma   119.073
_symmetry_Int_Tables_number   1
_cell_volume   117.098
_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  0.085  0.915  0.750  1.0
  Li  Li1  1  0.915  0.085  0.250  1.0
  Cr  Cr2  1  0.754  0.246  0.750  1.0
  Cr  Cr3  1  0.414  0.586  0.750  1.0
  Cr  Cr4  1  0.586  0.414  0.250  1.0
  Cr  Cr5  1  0.246  0.754  0.250  1.0
  O  O6  1  0.823  0.642  0.491  1.0
  O  O7  1  0.642  0.823  0.991  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.358  0.177  0.009  1.0
  O  O10  1  0.500  0.000  0.500  1.0
  O  O11  1  0.177  0.358  0.509  1.0
[/CIF]
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