The crystal structure described by Li2Cr3O6 crystallizes in the orthorhombic Fddd space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 square pyramids. is represented by the CIF file [CIF]
data_Li2Cr3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.364
_cell_length_b   5.365
_cell_length_c   8.812
_cell_angle_alpha   99.700
_cell_angle_beta   80.300
_cell_angle_gamma   63.487
_symmetry_Int_Tables_number   1
_cell_volume   214.970
_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  0.170  0.830  0.661  1.0
  Li  Li1  1  0.830  0.170  0.339  1.0
  Li  Li2  1  0.580  0.920  0.839  1.0
  Li  Li3  1  0.920  0.580  0.161  1.0
  Cr  Cr4  1  0.000  1.000  1.000  1.0
  Cr  Cr5  1  0.085  0.415  0.830  1.0
  Cr  Cr6  1  0.415  0.085  0.170  1.0
  Cr  Cr7  1  0.335  0.665  0.330  1.0
  Cr  Cr8  1  0.665  0.335  0.670  1.0
  Cr  Cr9  1  0.750  0.750  0.500  1.0
  O  O10  1  0.218  0.218  1.000  1.0
  O  O11  1  0.100  0.458  0.332  1.0
  O  O12  1  0.182  0.875  0.168  1.0
  O  O13  1  0.458  0.100  0.668  1.0
  O  O14  1  0.292  0.650  0.832  1.0
  O  O15  1  0.650  0.292  0.168  1.0
  O  O16  1  0.532  0.532  0.500  1.0
  O  O17  1  0.568  0.875  0.332  1.0
  O  O18  1  0.782  0.782  1.000  1.0
  O  O19  1  0.875  0.182  0.832  1.0
  O  O20  1  0.875  0.568  0.668  1.0
  O  O21  1  0.968  0.968  0.500  1.0
[/CIF]
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The crystal structure described by Li2Cr3O6 crystallizes in the orthorhombic Fddd space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-17°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 square pyramids. is represented by the CIF file [CIF]
data_Li2Cr3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.364
_cell_length_b   5.365
_cell_length_c   8.812
_cell_angle_alpha   99.700
_cell_angle_beta   80.300
_cell_angle_gamma   63.487
_symmetry_Int_Tables_number   1
_cell_volume   214.970
_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  0.170  0.830  0.661  1.0
  Li  Li1  1  0.830  0.170  0.339  1.0
  Li  Li2  1  0.580  0.920  0.839  1.0
  Li  Li3  1  0.920  0.580  0.161  1.0
  Cr  Cr4  1  0.000  1.000  1.000  1.0
  Cr  Cr5  1  0.085  0.415  0.830  1.0
  Cr  Cr6  1  0.415  0.085  0.170  1.0
  Cr  Cr7  1  0.335  0.665  0.330  1.0
  Cr  Cr8  1  0.665  0.335  0.670  1.0
  Cr  Cr9  1  0.750  0.750  0.500  1.0
  O  O10  1  0.218  0.218  1.000  1.0
  O  O11  1  0.100  0.458  0.332  1.0
  O  O12  1  0.182  0.875  0.168  1.0
  O  O13  1  0.458  0.100  0.668  1.0
  O  O14  1  0.292  0.650  0.832  1.0
  O  O15  1  0.650  0.292  0.168  1.0
  O  O16  1  0.532  0.532  0.500  1.0
  O  O17  1  0.568  0.875  0.332  1.0
  O  O18  1  0.782  0.782  1.000  1.0
  O  O19  1  0.875  0.182  0.832  1.0
  O  O20  1  0.875  0.568  0.668  1.0
  O  O21  1  0.968  0.968  0.500  1.0
[/CIF]
.