The compound described by Li3Cr5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Cr site, Cr(2) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Cr site, Cr(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(3) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li2Cr4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), one Cr(2), and two equivalent Cr(3) atoms to form OLi2Cr4 octahedra that share corners with six equivalent O(2)Li2Cr4 octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with eight equivalent O(2)Li2Cr4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3Cr5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.006
_cell_length_b   6.006
_cell_length_c   6.006
_cell_angle_alpha   60.270
_cell_angle_beta   60.270
_cell_angle_gamma   60.270
_symmetry_Int_Tables_number   1
_cell_volume   154.164
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  Cr  Cr6  1  0.500  0.000  0.500  1.0
  Cr  Cr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.741  0.741  0.741  1.0
  O  O9  1  0.252  0.252  0.735  1.0
  O  O10  1  0.252  0.735  0.252  1.0
  O  O11  1  0.735  0.252  0.252  1.0
  O  O12  1  0.265  0.748  0.748  1.0
  O  O13  1  0.748  0.265  0.748  1.0
  O  O14  1  0.748  0.748  0.265  1.0
  O  O15  1  0.259  0.259  0.259  1.0
[/CIF]
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The compound described by Li3Cr5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Cr site, Cr(2) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Cr site, Cr(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(3) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li2Cr4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), one Cr(2), and two equivalent Cr(3) atoms to form OLi2Cr4 octahedra that share corners with six equivalent O(2)Li2Cr4 octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with eight equivalent O(2)Li2Cr4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3Cr5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.006
_cell_length_b   6.006
_cell_length_c   6.006
_cell_angle_alpha   60.270
_cell_angle_beta   60.270
_cell_angle_gamma   60.270
_symmetry_Int_Tables_number   1
_cell_volume   154.164
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  Cr  Cr6  1  0.500  0.000  0.500  1.0
  Cr  Cr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.741  0.741  0.741  1.0
  O  O9  1  0.252  0.252  0.735  1.0
  O  O10  1  0.252  0.735  0.252  1.0
  O  O11  1  0.735  0.252  0.252  1.0
  O  O12  1  0.265  0.748  0.748  1.0
  O  O13  1  0.748  0.265  0.748  1.0
  O  O14  1  0.748  0.748  0.265  1.0
  O  O15  1  0.259  0.259  0.259  1.0
[/CIF]
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