The compound described by LiCr3O8 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra, corners with three equivalent Cr(2)O4 tetrahedra, and edges with two equivalent Cr(3)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form CrO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the second Cr site, Cr(2) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form CrO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the third Cr site, Cr(3) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra, corners with three equivalent Cr(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one Cr(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(2), and one Cr(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   6.180
_cell_length_c   8.196
_cell_angle_alpha   89.998
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   276.255
_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  0.500  0.998  0.500  1.0
  Li  Li1  1  0.000  0.499  1.000  1.0
  Cr  Cr2  1  0.000  0.267  0.354  1.0
  Cr  Cr3  1  1.000  0.733  0.646  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.500  0.500  0.500  1.0
  Cr  Cr6  1  0.500  0.767  0.146  1.0
  Cr  Cr7  1  0.500  0.233  0.854  1.0
  O  O8  1  0.500  0.550  0.264  1.0
  O  O9  1  0.000  0.050  0.236  1.0
  O  O10  1  1.000  0.950  0.764  1.0
  O  O11  1  0.500  0.450  0.736  1.0
  O  O12  1  0.500  0.977  0.257  1.0
  O  O13  1  0.000  0.477  0.243  1.0
  O  O14  1  1.000  0.523  0.757  1.0
  O  O15  1  0.500  0.023  0.743  1.0
  O  O16  1  0.246  0.770  0.028  1.0
  O  O17  1  0.754  0.770  0.028  1.0
  O  O18  1  0.746  0.270  0.472  1.0
  O  O19  1  0.746  0.730  0.528  1.0
  O  O20  1  0.254  0.270  0.472  1.0
  O  O21  1  0.254  0.730  0.528  1.0
  O  O22  1  0.246  0.230  0.972  1.0
  O  O23  1  0.754  0.230  0.972  1.0
[/CIF]
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The compound described by LiCr3O8 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra, corners with three equivalent Cr(2)O4 tetrahedra, and edges with two equivalent Cr(3)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form CrO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the second Cr site, Cr(2) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form CrO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the third Cr site, Cr(3) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent Cr(1)O4 tetrahedra, corners with three equivalent Cr(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one Cr(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one Cr(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one Cr(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(2), and one Cr(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   6.180
_cell_length_c   8.196
_cell_angle_alpha   89.998
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   276.255
_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  0.500  0.998  0.500  1.0
  Li  Li1  1  0.000  0.499  1.000  1.0
  Cr  Cr2  1  0.000  0.267  0.354  1.0
  Cr  Cr3  1  1.000  0.733  0.646  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.500  0.500  0.500  1.0
  Cr  Cr6  1  0.500  0.767  0.146  1.0
  Cr  Cr7  1  0.500  0.233  0.854  1.0
  O  O8  1  0.500  0.550  0.264  1.0
  O  O9  1  0.000  0.050  0.236  1.0
  O  O10  1  1.000  0.950  0.764  1.0
  O  O11  1  0.500  0.450  0.736  1.0
  O  O12  1  0.500  0.977  0.257  1.0
  O  O13  1  0.000  0.477  0.243  1.0
  O  O14  1  1.000  0.523  0.757  1.0
  O  O15  1  0.500  0.023  0.743  1.0
  O  O16  1  0.246  0.770  0.028  1.0
  O  O17  1  0.754  0.770  0.028  1.0
  O  O18  1  0.746  0.270  0.472  1.0
  O  O19  1  0.746  0.730  0.528  1.0
  O  O20  1  0.254  0.270  0.472  1.0
  O  O21  1  0.254  0.730  0.528  1.0
  O  O22  1  0.246  0.230  0.972  1.0
  O  O23  1  0.754  0.230  0.972  1.0
[/CIF]
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