The material described by Li3CrO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm 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 LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share corners with six equivalent O(2)Li4Cr2 octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(2)Li4Cr2 octahedra, and edges with eight equivalent O(3)Li5Cr octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share corners with six equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(2)Li4Cr2 octahedra, and edges with eight equivalent O(3)Li5Cr octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), four equivalent Li(2), and one Cr(1) atom to form OLi5Cr octahedra that share corners with six equivalent O(3)Li5Cr octahedra, edges with four equivalent O(1)Li4Cr2 octahedra, edges with four equivalent O(2)Li4Cr2 octahedra, and edges with four equivalent O(3)Li5Cr octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.912
_cell_length_b   4.972
_cell_length_c   4.972
_cell_angle_alpha   72.614
_cell_angle_beta   89.978
_cell_angle_gamma   89.978
_symmetry_Int_Tables_number   1
_cell_volume   68.700
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  1.000  1.000  0.000  1.0
  Li  Li3  1  1.000  0.500  0.500  1.0
  O  O4  1  1.000  0.772  0.728  1.0
  O  O5  1  1.000  0.228  0.272  1.0
  O  O6  1  0.499  0.223  0.723  1.0
  O  O7  1  0.501  0.777  0.277  1.0
[/CIF]
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The material described by Li3CrO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm 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 LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share corners with six equivalent O(2)Li4Cr2 octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(2)Li4Cr2 octahedra, and edges with eight equivalent O(3)Li5Cr octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share corners with six equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(2)Li4Cr2 octahedra, and edges with eight equivalent O(3)Li5Cr octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), four equivalent Li(2), and one Cr(1) atom to form OLi5Cr octahedra that share corners with six equivalent O(3)Li5Cr octahedra, edges with four equivalent O(1)Li4Cr2 octahedra, edges with four equivalent O(2)Li4Cr2 octahedra, and edges with four equivalent O(3)Li5Cr octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.912
_cell_length_b   4.972
_cell_length_c   4.972
_cell_angle_alpha   72.614
_cell_angle_beta   89.978
_cell_angle_gamma   89.978
_symmetry_Int_Tables_number   1
_cell_volume   68.700
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  1.000  1.000  0.000  1.0
  Li  Li3  1  1.000  0.500  0.500  1.0
  O  O4  1  1.000  0.772  0.728  1.0
  O  O5  1  1.000  0.228  0.272  1.0
  O  O6  1  0.499  0.223  0.723  1.0
  O  O7  1  0.501  0.777  0.277  1.0
[/CIF]
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