The structure described by Li3CrO4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O4 tetrahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with two equivalent Cr(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-20°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Cr(1)O4 tetrahedra, edges with eight equivalent Li(1)O6 octahedra, and  an edgeedge with one Cr(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. Cr(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted CrO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-78°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), four equivalent Li(1), and one Cr(1) atom. In the third O site, O(3) is bonded to one Li(2), four equivalent Li(1), and one Cr(1) atom to form distorted edge-sharing OLi5Cr octahedra. is represented by the CIF card [CIF]
data_Li3CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.035
_cell_length_b   5.035
_cell_length_c   6.217
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.803
_symmetry_Int_Tables_number   1
_cell_volume   151.687
_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  0.259  0.258  0.751  1.0
  Li  Li1  1  0.258  0.259  0.251  1.0
  Li  Li2  1  0.228  0.772  0.014  1.0
  Li  Li3  1  0.742  0.741  0.751  1.0
  Li  Li4  1  0.741  0.742  0.251  1.0
  Li  Li5  1  0.772  0.228  0.514  1.0
  Cr  Cr6  1  0.752  0.248  0.059  1.0
  Cr  Cr7  1  0.248  0.752  0.559  1.0
  O  O8  1  0.024  0.525  0.736  1.0
  O  O9  1  0.545  0.455  0.977  1.0
  O  O10  1  0.525  0.024  0.236  1.0
  O  O11  1  0.455  0.545  0.477  1.0
  O  O12  1  0.040  0.960  0.475  1.0
  O  O13  1  0.976  0.475  0.236  1.0
  O  O14  1  0.960  0.040  0.975  1.0
  O  O15  1  0.475  0.976  0.736  1.0
[/CIF]
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The structure described by Li3CrO4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with two equivalent Cr(1)O4 tetrahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with two equivalent Cr(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-20°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Cr(1)O4 tetrahedra, edges with eight equivalent Li(1)O6 octahedra, and  an edgeedge with one Cr(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. Cr(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted CrO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-78°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), four equivalent Li(1), and one Cr(1) atom. In the third O site, O(3) is bonded to one Li(2), four equivalent Li(1), and one Cr(1) atom to form distorted edge-sharing OLi5Cr octahedra. is represented by the CIF card [CIF]
data_Li3CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.035
_cell_length_b   5.035
_cell_length_c   6.217
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.803
_symmetry_Int_Tables_number   1
_cell_volume   151.687
_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  0.259  0.258  0.751  1.0
  Li  Li1  1  0.258  0.259  0.251  1.0
  Li  Li2  1  0.228  0.772  0.014  1.0
  Li  Li3  1  0.742  0.741  0.751  1.0
  Li  Li4  1  0.741  0.742  0.251  1.0
  Li  Li5  1  0.772  0.228  0.514  1.0
  Cr  Cr6  1  0.752  0.248  0.059  1.0
  Cr  Cr7  1  0.248  0.752  0.559  1.0
  O  O8  1  0.024  0.525  0.736  1.0
  O  O9  1  0.545  0.455  0.977  1.0
  O  O10  1  0.525  0.024  0.236  1.0
  O  O11  1  0.455  0.545  0.477  1.0
  O  O12  1  0.040  0.960  0.475  1.0
  O  O13  1  0.976  0.475  0.236  1.0
  O  O14  1  0.960  0.040  0.975  1.0
  O  O15  1  0.475  0.976  0.736  1.0
[/CIF]
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