The material structure described by Li3CrO3 crystallizes in the trigonal P-31c space group. Li(1) is bonded to four equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-60°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. O(1) is bonded in a 6-coordinate geometry to four equivalent Li(1), one Cr(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_Li3CrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   5.456
_cell_length_c   9.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   252.943
_cell_formula_units_Z   4
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  0.680  0.057  0.078  1.0
  Li  Li1  1  0.623  0.943  0.578  1.0
  Li  Li2  1  0.320  0.377  0.578  1.0
  Li  Li3  1  0.377  0.057  0.422  1.0
  Li  Li4  1  0.377  0.320  0.078  1.0
  Li  Li5  1  0.320  0.943  0.922  1.0
  Li  Li6  1  0.057  0.377  0.922  1.0
  Li  Li7  1  0.943  0.623  0.078  1.0
  Li  Li8  1  0.057  0.680  0.578  1.0
  Li  Li9  1  0.943  0.320  0.422  1.0
  Li  Li10  1  0.680  0.623  0.422  1.0
  Li  Li11  1  0.623  0.680  0.922  1.0
  Cr  Cr12  1  0.667  0.333  0.750  1.0
  Cr  Cr13  1  0.333  0.667  0.250  1.0
  Cr  Cr14  1  0.000  0.000  0.250  1.0
  Cr  Cr15  1  0.000  0.000  0.750  1.0
  O  O16  1  0.706  0.044  0.868  1.0
  O  O17  1  0.662  0.956  0.368  1.0
  O  O18  1  0.338  0.044  0.632  1.0
  O  O19  1  0.294  0.956  0.132  1.0
  O  O20  1  0.338  0.294  0.868  1.0
  O  O21  1  0.294  0.338  0.368  1.0
  O  O22  1  0.044  0.706  0.368  1.0
  O  O23  1  0.044  0.338  0.132  1.0
  O  O24  1  0.956  0.662  0.868  1.0
  O  O25  1  0.956  0.294  0.632  1.0
  O  O26  1  0.706  0.662  0.632  1.0
  O  O27  1  0.662  0.706  0.132  1.0
[/CIF]
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The material structure described by Li3CrO3 crystallizes in the trigonal P-31c space group. Li(1) is bonded to four equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-60°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. O(1) is bonded in a 6-coordinate geometry to four equivalent Li(1), one Cr(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_Li3CrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   5.456
_cell_length_c   9.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   252.943
_cell_formula_units_Z   4
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  0.680  0.057  0.078  1.0
  Li  Li1  1  0.623  0.943  0.578  1.0
  Li  Li2  1  0.320  0.377  0.578  1.0
  Li  Li3  1  0.377  0.057  0.422  1.0
  Li  Li4  1  0.377  0.320  0.078  1.0
  Li  Li5  1  0.320  0.943  0.922  1.0
  Li  Li6  1  0.057  0.377  0.922  1.0
  Li  Li7  1  0.943  0.623  0.078  1.0
  Li  Li8  1  0.057  0.680  0.578  1.0
  Li  Li9  1  0.943  0.320  0.422  1.0
  Li  Li10  1  0.680  0.623  0.422  1.0
  Li  Li11  1  0.623  0.680  0.922  1.0
  Cr  Cr12  1  0.667  0.333  0.750  1.0
  Cr  Cr13  1  0.333  0.667  0.250  1.0
  Cr  Cr14  1  0.000  0.000  0.250  1.0
  Cr  Cr15  1  0.000  0.000  0.750  1.0
  O  O16  1  0.706  0.044  0.868  1.0
  O  O17  1  0.662  0.956  0.368  1.0
  O  O18  1  0.338  0.044  0.632  1.0
  O  O19  1  0.294  0.956  0.132  1.0
  O  O20  1  0.338  0.294  0.868  1.0
  O  O21  1  0.294  0.338  0.368  1.0
  O  O22  1  0.044  0.706  0.368  1.0
  O  O23  1  0.044  0.338  0.132  1.0
  O  O24  1  0.956  0.662  0.868  1.0
  O  O25  1  0.956  0.294  0.632  1.0
  O  O26  1  0.706  0.662  0.632  1.0
  O  O27  1  0.662  0.706  0.132  1.0
[/CIF]
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