The compound described by Li3CrO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4_122 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 10-11°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 are 11°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom to form OLi5Cr octahedra that share corners with two equivalent O(1)Li5Cr octahedra, corners with four equivalent O(2)Li4Cr2 octahedra, edges with six equivalent O(2)Li4Cr2 octahedra, and edges with six equivalent O(1)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share corners with two equivalent O(2)Li4Cr2 octahedra, corners with four equivalent O(1)Li5Cr octahedra, edges with six equivalent O(2)Li4Cr2 octahedra, and edges with six equivalent O(1)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 5-16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.797
_cell_length_c   8.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.626
_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  0.000  0.250  0.000  1.0
  Li  Li1  1  0.000  0.750  0.000  1.0
  Li  Li2  1  0.000  0.250  0.500  1.0
  Li  Li3  1  0.000  0.750  0.500  1.0
  Li  Li4  1  0.254  0.500  0.250  1.0
  Li  Li5  1  0.250  0.000  0.750  1.0
  Li  Li6  1  0.250  0.000  0.250  1.0
  Li  Li7  1  0.500  0.254  0.500  1.0
  Li  Li8  1  0.500  0.746  0.000  1.0
  Li  Li9  1  0.750  0.000  0.750  1.0
  Li  Li10  1  0.750  0.000  0.250  1.0
  Li  Li11  1  0.746  0.500  0.750  1.0
  Cr  Cr12  1  0.224  0.500  0.750  1.0
  Cr  Cr13  1  0.500  0.224  0.000  1.0
  Cr  Cr14  1  0.500  0.776  0.500  1.0
  Cr  Cr15  1  0.776  0.500  0.250  1.0
  O  O16  1  0.021  0.271  0.743  1.0
  O  O17  1  0.021  0.729  0.757  1.0
  O  O18  1  0.270  0.492  0.979  1.0
  O  O19  1  0.270  0.508  0.521  1.0
  O  O20  1  0.271  0.021  0.007  1.0
  O  O21  1  0.271  0.979  0.493  1.0
  O  O22  1  0.492  0.270  0.771  1.0
  O  O23  1  0.492  0.730  0.729  1.0
  O  O24  1  0.508  0.270  0.229  1.0
  O  O25  1  0.508  0.730  0.271  1.0
  O  O26  1  0.729  0.979  0.507  1.0
  O  O27  1  0.729  0.021  0.993  1.0
  O  O28  1  0.730  0.492  0.021  1.0
  O  O29  1  0.730  0.508  0.479  1.0
  O  O30  1  0.979  0.271  0.257  1.0
  O  O31  1  0.979  0.729  0.243  1.0
[/CIF]
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The compound described by Li3CrO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4_122 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 10-11°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)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 are 11°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom to form OLi5Cr octahedra that share corners with two equivalent O(1)Li5Cr octahedra, corners with four equivalent O(2)Li4Cr2 octahedra, edges with six equivalent O(2)Li4Cr2 octahedra, and edges with six equivalent O(1)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share corners with two equivalent O(2)Li4Cr2 octahedra, corners with four equivalent O(1)Li5Cr octahedra, edges with six equivalent O(2)Li4Cr2 octahedra, and edges with six equivalent O(1)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 5-16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.797
_cell_length_c   8.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.626
_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  0.000  0.250  0.000  1.0
  Li  Li1  1  0.000  0.750  0.000  1.0
  Li  Li2  1  0.000  0.250  0.500  1.0
  Li  Li3  1  0.000  0.750  0.500  1.0
  Li  Li4  1  0.254  0.500  0.250  1.0
  Li  Li5  1  0.250  0.000  0.750  1.0
  Li  Li6  1  0.250  0.000  0.250  1.0
  Li  Li7  1  0.500  0.254  0.500  1.0
  Li  Li8  1  0.500  0.746  0.000  1.0
  Li  Li9  1  0.750  0.000  0.750  1.0
  Li  Li10  1  0.750  0.000  0.250  1.0
  Li  Li11  1  0.746  0.500  0.750  1.0
  Cr  Cr12  1  0.224  0.500  0.750  1.0
  Cr  Cr13  1  0.500  0.224  0.000  1.0
  Cr  Cr14  1  0.500  0.776  0.500  1.0
  Cr  Cr15  1  0.776  0.500  0.250  1.0
  O  O16  1  0.021  0.271  0.743  1.0
  O  O17  1  0.021  0.729  0.757  1.0
  O  O18  1  0.270  0.492  0.979  1.0
  O  O19  1  0.270  0.508  0.521  1.0
  O  O20  1  0.271  0.021  0.007  1.0
  O  O21  1  0.271  0.979  0.493  1.0
  O  O22  1  0.492  0.270  0.771  1.0
  O  O23  1  0.492  0.730  0.729  1.0
  O  O24  1  0.508  0.270  0.229  1.0
  O  O25  1  0.508  0.730  0.271  1.0
  O  O26  1  0.729  0.979  0.507  1.0
  O  O27  1  0.729  0.021  0.993  1.0
  O  O28  1  0.730  0.492  0.021  1.0
  O  O29  1  0.730  0.508  0.479  1.0
  O  O30  1  0.979  0.271  0.257  1.0
  O  O31  1  0.979  0.729  0.243  1.0
[/CIF]
.