The material described by Li2WCr3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. W(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent W(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one W(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one W(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one W(1), and two equivalent Cr(1) atoms to form distorted OLiCr2W tetrahedra that share corners with two equivalent O(2)LiCr2W tetrahedra, corners with two equivalent O(4)LiCr3 tetrahedra,  a cornercorner with one O(3)LiCr3 trigonal pyramid, edges with two equivalent O(2)LiCr2W tetrahedra, and  an edgeedge with one O(3)LiCr3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent O(2)LiCr2W tetrahedra, corners with three equivalent O(4)LiCr3 tetrahedra, and edges with three equivalent O(2)LiCr2W tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form OLiCr3 tetrahedra that share corners with six equivalent O(2)LiCr2W tetrahedra and corners with three equivalent O(3)LiCr3 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Cr3WO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.963
_cell_length_b   5.963
_cell_length_c   9.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   296.751
_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  0.333  0.667  0.902  1.0
  Li  Li1  1  0.000  0.000  0.992  1.0
  Li  Li2  1  0.000  0.000  0.492  1.0
  Li  Li3  1  0.667  0.333  0.402  1.0
  Cr  Cr4  1  0.169  0.831  0.212  1.0
  Cr  Cr5  1  0.169  0.339  0.212  1.0
  Cr  Cr6  1  0.661  0.831  0.212  1.0
  Cr  Cr7  1  0.339  0.169  0.712  1.0
  Cr  Cr8  1  0.831  0.661  0.712  1.0
  Cr  Cr9  1  0.831  0.169  0.712  1.0
  W  W10  1  0.333  0.667  0.487  1.0
  W  W11  1  0.667  0.333  0.987  1.0
  O  O12  1  0.166  0.834  0.596  1.0
  O  O13  1  0.039  0.519  0.343  1.0
  O  O14  1  0.333  0.667  0.108  1.0
  O  O15  1  0.000  0.000  0.307  1.0
  O  O16  1  0.000  0.000  0.807  1.0
  O  O17  1  0.166  0.332  0.596  1.0
  O  O18  1  0.481  0.961  0.343  1.0
  O  O19  1  0.481  0.519  0.343  1.0
  O  O20  1  0.332  0.166  0.096  1.0
  O  O21  1  0.668  0.834  0.596  1.0
  O  O22  1  0.519  0.481  0.843  1.0
  O  O23  1  0.519  0.039  0.843  1.0
  O  O24  1  0.667  0.333  0.608  1.0
  O  O25  1  0.834  0.668  0.096  1.0
  O  O26  1  0.961  0.481  0.843  1.0
  O  O27  1  0.834  0.166  0.096  1.0
[/CIF]
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The material described by Li2WCr3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. W(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent W(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one W(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one W(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one W(1), and two equivalent Cr(1) atoms to form distorted OLiCr2W tetrahedra that share corners with two equivalent O(2)LiCr2W tetrahedra, corners with two equivalent O(4)LiCr3 tetrahedra,  a cornercorner with one O(3)LiCr3 trigonal pyramid, edges with two equivalent O(2)LiCr2W tetrahedra, and  an edgeedge with one O(3)LiCr3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent O(2)LiCr2W tetrahedra, corners with three equivalent O(4)LiCr3 tetrahedra, and edges with three equivalent O(2)LiCr2W tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form OLiCr3 tetrahedra that share corners with six equivalent O(2)LiCr2W tetrahedra and corners with three equivalent O(3)LiCr3 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Cr3WO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.963
_cell_length_b   5.963
_cell_length_c   9.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   296.751
_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  0.333  0.667  0.902  1.0
  Li  Li1  1  0.000  0.000  0.992  1.0
  Li  Li2  1  0.000  0.000  0.492  1.0
  Li  Li3  1  0.667  0.333  0.402  1.0
  Cr  Cr4  1  0.169  0.831  0.212  1.0
  Cr  Cr5  1  0.169  0.339  0.212  1.0
  Cr  Cr6  1  0.661  0.831  0.212  1.0
  Cr  Cr7  1  0.339  0.169  0.712  1.0
  Cr  Cr8  1  0.831  0.661  0.712  1.0
  Cr  Cr9  1  0.831  0.169  0.712  1.0
  W  W10  1  0.333  0.667  0.487  1.0
  W  W11  1  0.667  0.333  0.987  1.0
  O  O12  1  0.166  0.834  0.596  1.0
  O  O13  1  0.039  0.519  0.343  1.0
  O  O14  1  0.333  0.667  0.108  1.0
  O  O15  1  0.000  0.000  0.307  1.0
  O  O16  1  0.000  0.000  0.807  1.0
  O  O17  1  0.166  0.332  0.596  1.0
  O  O18  1  0.481  0.961  0.343  1.0
  O  O19  1  0.481  0.519  0.343  1.0
  O  O20  1  0.332  0.166  0.096  1.0
  O  O21  1  0.668  0.834  0.596  1.0
  O  O22  1  0.519  0.481  0.843  1.0
  O  O23  1  0.519  0.039  0.843  1.0
  O  O24  1  0.667  0.333  0.608  1.0
  O  O25  1  0.834  0.668  0.096  1.0
  O  O26  1  0.961  0.481  0.843  1.0
  O  O27  1  0.834  0.166  0.096  1.0
[/CIF]
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