The crystal structure described by Li6CrO4 crystallizes in the orthorhombic Pmmn space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four O(1,1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cr(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. In the second Li site, Li(1) is bonded to four O(1,1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cr(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. In the third Li site, Li(2) is bonded to four O(1,1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Cr(1)O4 tetrahedra; corners with four Li(1,1)O4 tetrahedra; corners with eight equivalent Li(2)O4 tetrahedra;  an edgeedge with one Cr(1)O4 tetrahedra; edges with two Li(1,1)O4 tetrahedra; and edges with two equivalent Li(2)O4 tetrahedra. Cr(1) is bonded to four O(1,1) atoms to form distorted CrO4 tetrahedra that share corners with eight Li(1,1)O4 tetrahedra; corners with eight equivalent Li(2)O4 tetrahedra; and edges with four equivalent Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two Li(1,1); four equivalent Li(2); and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OLi6Cr pentagonal bipyramids. In the second O site, O(1) is bonded to two Li(1,1); four equivalent Li(2); and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OLi6Cr pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.618
_cell_length_b   6.778
_cell_length_c   6.781
_cell_angle_alpha   90.000
_cell_angle_beta   90.020
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   212.233
_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  0.687  0.250  0.250  1.0
  Li  Li1  1  0.187  0.250  0.250  1.0
  Li  Li2  1  0.313  0.750  0.750  1.0
  Li  Li3  1  0.813  0.750  0.750  1.0
  Li  Li4  1  0.750  0.034  0.534  1.0
  Li  Li5  1  0.750  0.033  0.967  1.0
  Li  Li6  1  0.750  0.466  0.534  1.0
  Li  Li7  1  0.750  0.467  0.967  1.0
  Li  Li8  1  0.250  0.533  0.033  1.0
  Li  Li9  1  0.250  0.534  0.466  1.0
  Li  Li10  1  0.250  0.967  0.033  1.0
  Li  Li11  1  0.250  0.966  0.466  1.0
  Cr  Cr12  1  0.749  0.750  0.250  1.0
  Cr  Cr13  1  0.250  0.250  0.750  1.0
  O  O14  1  0.948  0.020  0.250  1.0
  O  O15  1  0.448  0.250  0.020  1.0
  O  O16  1  0.448  0.250  0.479  1.0
  O  O17  1  0.948  0.480  0.250  1.0
  O  O18  1  0.052  0.520  0.750  1.0
  O  O19  1  0.552  0.750  0.980  1.0
  O  O20  1  0.552  0.750  0.521  1.0
  O  O21  1  0.052  0.980  0.750  1.0
[/CIF]
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The crystal structure described by Li6CrO4 crystallizes in the orthorhombic Pmmn space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four O(1,1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cr(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. In the second Li site, Li(1) is bonded to four O(1,1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cr(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. In the third Li site, Li(2) is bonded to four O(1,1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Cr(1)O4 tetrahedra; corners with four Li(1,1)O4 tetrahedra; corners with eight equivalent Li(2)O4 tetrahedra;  an edgeedge with one Cr(1)O4 tetrahedra; edges with two Li(1,1)O4 tetrahedra; and edges with two equivalent Li(2)O4 tetrahedra. Cr(1) is bonded to four O(1,1) atoms to form distorted CrO4 tetrahedra that share corners with eight Li(1,1)O4 tetrahedra; corners with eight equivalent Li(2)O4 tetrahedra; and edges with four equivalent Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two Li(1,1); four equivalent Li(2); and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OLi6Cr pentagonal bipyramids. In the second O site, O(1) is bonded to two Li(1,1); four equivalent Li(2); and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OLi6Cr pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.618
_cell_length_b   6.778
_cell_length_c   6.781
_cell_angle_alpha   90.000
_cell_angle_beta   90.020
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   212.233
_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  0.687  0.250  0.250  1.0
  Li  Li1  1  0.187  0.250  0.250  1.0
  Li  Li2  1  0.313  0.750  0.750  1.0
  Li  Li3  1  0.813  0.750  0.750  1.0
  Li  Li4  1  0.750  0.034  0.534  1.0
  Li  Li5  1  0.750  0.033  0.967  1.0
  Li  Li6  1  0.750  0.466  0.534  1.0
  Li  Li7  1  0.750  0.467  0.967  1.0
  Li  Li8  1  0.250  0.533  0.033  1.0
  Li  Li9  1  0.250  0.534  0.466  1.0
  Li  Li10  1  0.250  0.967  0.033  1.0
  Li  Li11  1  0.250  0.966  0.466  1.0
  Cr  Cr12  1  0.749  0.750  0.250  1.0
  Cr  Cr13  1  0.250  0.250  0.750  1.0
  O  O14  1  0.948  0.020  0.250  1.0
  O  O15  1  0.448  0.250  0.020  1.0
  O  O16  1  0.448  0.250  0.479  1.0
  O  O17  1  0.948  0.480  0.250  1.0
  O  O18  1  0.052  0.520  0.750  1.0
  O  O19  1  0.552  0.750  0.980  1.0
  O  O20  1  0.552  0.750  0.521  1.0
  O  O21  1  0.052  0.980  0.750  1.0
[/CIF]
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