The material structure described by LiCr2O5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with three equivalent Cr(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cr(2)O4 tetrahedra, and edges with two equivalent Cr(1)O6 octahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form CrO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one Cr(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cr(2) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_LiCr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.000
_cell_length_b   8.278
_cell_length_c   6.085
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   403.007
_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  0.155  0.341  0.750  1.0
  Li  Li1  1  0.345  0.841  0.750  1.0
  Li  Li2  1  0.655  0.159  0.250  1.0
  Li  Li3  1  0.845  0.659  0.250  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Cr  Cr6  1  0.145  0.334  0.250  1.0
  Cr  Cr7  1  0.355  0.834  0.250  1.0
  Cr  Cr8  1  0.500  0.500  0.000  1.0
  Cr  Cr9  1  0.500  0.500  0.500  1.0
  Cr  Cr10  1  0.645  0.166  0.750  1.0
  Cr  Cr11  1  0.855  0.666  0.750  1.0
  O  O12  1  0.992  0.523  0.750  1.0
  O  O13  1  0.118  0.217  0.023  1.0
  O  O14  1  0.118  0.217  0.477  1.0
  O  O15  1  0.132  0.946  0.750  1.0
  O  O16  1  0.150  0.911  0.250  1.0
  O  O17  1  0.350  0.411  0.250  1.0
  O  O18  1  0.368  0.446  0.750  1.0
  O  O19  1  0.382  0.717  0.477  1.0
  O  O20  1  0.382  0.717  0.023  1.0
  O  O21  1  0.508  0.023  0.750  1.0
  O  O22  1  0.492  0.977  0.250  1.0
  O  O23  1  0.618  0.283  0.977  1.0
  O  O24  1  0.618  0.283  0.523  1.0
  O  O25  1  0.632  0.554  0.250  1.0
  O  O26  1  0.650  0.589  0.750  1.0
  O  O27  1  0.850  0.089  0.750  1.0
  O  O28  1  0.868  0.054  0.250  1.0
  O  O29  1  0.882  0.783  0.977  1.0
  O  O30  1  0.882  0.783  0.523  1.0
  O  O31  1  0.008  0.477  0.250  1.0
[/CIF]
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The material structure described by LiCr2O5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with three equivalent Cr(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cr(2)O4 tetrahedra, and edges with two equivalent Cr(1)O6 octahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form CrO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one Cr(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cr(2) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_LiCr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.000
_cell_length_b   8.278
_cell_length_c   6.085
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   403.007
_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  0.155  0.341  0.750  1.0
  Li  Li1  1  0.345  0.841  0.750  1.0
  Li  Li2  1  0.655  0.159  0.250  1.0
  Li  Li3  1  0.845  0.659  0.250  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Cr  Cr6  1  0.145  0.334  0.250  1.0
  Cr  Cr7  1  0.355  0.834  0.250  1.0
  Cr  Cr8  1  0.500  0.500  0.000  1.0
  Cr  Cr9  1  0.500  0.500  0.500  1.0
  Cr  Cr10  1  0.645  0.166  0.750  1.0
  Cr  Cr11  1  0.855  0.666  0.750  1.0
  O  O12  1  0.992  0.523  0.750  1.0
  O  O13  1  0.118  0.217  0.023  1.0
  O  O14  1  0.118  0.217  0.477  1.0
  O  O15  1  0.132  0.946  0.750  1.0
  O  O16  1  0.150  0.911  0.250  1.0
  O  O17  1  0.350  0.411  0.250  1.0
  O  O18  1  0.368  0.446  0.750  1.0
  O  O19  1  0.382  0.717  0.477  1.0
  O  O20  1  0.382  0.717  0.023  1.0
  O  O21  1  0.508  0.023  0.750  1.0
  O  O22  1  0.492  0.977  0.250  1.0
  O  O23  1  0.618  0.283  0.977  1.0
  O  O24  1  0.618  0.283  0.523  1.0
  O  O25  1  0.632  0.554  0.250  1.0
  O  O26  1  0.650  0.589  0.750  1.0
  O  O27  1  0.850  0.089  0.750  1.0
  O  O28  1  0.868  0.054  0.250  1.0
  O  O29  1  0.882  0.783  0.977  1.0
  O  O30  1  0.882  0.783  0.523  1.0
  O  O31  1  0.008  0.477  0.250  1.0
[/CIF]
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