The material structure described by Li2NbCr3O8 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 Nb(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 Nb(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 59-63°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 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 Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(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 Nb(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Nb(1), and two equivalent Cr(1) atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent O(4)LiCr3 tetrahedra, corners with two equivalent O(2)LiNbCr2 tetrahedra,  a cornercorner with one O(3)LiCr3 trigonal pyramid, edges with two equivalent O(2)LiNbCr2 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(4)LiCr3 tetrahedra, corners with three equivalent O(2)LiNbCr2 tetrahedra, and edges with three equivalent O(2)LiNbCr2 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)LiNbCr2 tetrahedra and corners with three equivalent O(3)LiCr3 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2NbCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.987
_cell_length_b   5.987
_cell_length_c   9.627
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   298.856
_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  0.901  1.0
  Li  Li1  1  0.000  0.000  0.993  1.0
  Li  Li2  1  1.000  0.000  0.493  1.0
  Li  Li3  1  0.667  0.333  0.401  1.0
  Nb  Nb4  1  0.333  0.667  0.493  1.0
  Nb  Nb5  1  0.667  0.333  0.993  1.0
  Cr  Cr6  1  0.170  0.830  0.215  1.0
  Cr  Cr7  1  0.170  0.340  0.215  1.0
  Cr  Cr8  1  0.660  0.830  0.215  1.0
  Cr  Cr9  1  0.340  0.170  0.715  1.0
  Cr  Cr10  1  0.830  0.660  0.715  1.0
  Cr  Cr11  1  0.830  0.170  0.715  1.0
  O  O12  1  0.167  0.833  0.594  1.0
  O  O13  1  0.040  0.520  0.341  1.0
  O  O14  1  0.333  0.667  0.108  1.0
  O  O15  1  0.000  0.000  0.308  1.0
  O  O16  1  1.000  0.000  0.808  1.0
  O  O17  1  0.167  0.334  0.594  1.0
  O  O18  1  0.480  0.960  0.341  1.0
  O  O19  1  0.480  0.520  0.341  1.0
  O  O20  1  0.334  0.167  0.094  1.0
  O  O21  1  0.666  0.833  0.594  1.0
  O  O22  1  0.520  0.480  0.841  1.0
  O  O23  1  0.520  0.040  0.841  1.0
  O  O24  1  0.667  0.333  0.608  1.0
  O  O25  1  0.833  0.666  0.094  1.0
  O  O26  1  0.960  0.480  0.841  1.0
  O  O27  1  0.833  0.167  0.094  1.0
[/CIF]
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The material structure described by Li2NbCr3O8 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 Nb(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 Nb(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 59-63°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 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 Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(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 Nb(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Nb(1), and two equivalent Cr(1) atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent O(4)LiCr3 tetrahedra, corners with two equivalent O(2)LiNbCr2 tetrahedra,  a cornercorner with one O(3)LiCr3 trigonal pyramid, edges with two equivalent O(2)LiNbCr2 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(4)LiCr3 tetrahedra, corners with three equivalent O(2)LiNbCr2 tetrahedra, and edges with three equivalent O(2)LiNbCr2 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)LiNbCr2 tetrahedra and corners with three equivalent O(3)LiCr3 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2NbCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.987
_cell_length_b   5.987
_cell_length_c   9.627
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   298.856
_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  0.901  1.0
  Li  Li1  1  0.000  0.000  0.993  1.0
  Li  Li2  1  1.000  0.000  0.493  1.0
  Li  Li3  1  0.667  0.333  0.401  1.0
  Nb  Nb4  1  0.333  0.667  0.493  1.0
  Nb  Nb5  1  0.667  0.333  0.993  1.0
  Cr  Cr6  1  0.170  0.830  0.215  1.0
  Cr  Cr7  1  0.170  0.340  0.215  1.0
  Cr  Cr8  1  0.660  0.830  0.215  1.0
  Cr  Cr9  1  0.340  0.170  0.715  1.0
  Cr  Cr10  1  0.830  0.660  0.715  1.0
  Cr  Cr11  1  0.830  0.170  0.715  1.0
  O  O12  1  0.167  0.833  0.594  1.0
  O  O13  1  0.040  0.520  0.341  1.0
  O  O14  1  0.333  0.667  0.108  1.0
  O  O15  1  0.000  0.000  0.308  1.0
  O  O16  1  1.000  0.000  0.808  1.0
  O  O17  1  0.167  0.334  0.594  1.0
  O  O18  1  0.480  0.960  0.341  1.0
  O  O19  1  0.480  0.520  0.341  1.0
  O  O20  1  0.334  0.167  0.094  1.0
  O  O21  1  0.666  0.833  0.594  1.0
  O  O22  1  0.520  0.480  0.841  1.0
  O  O23  1  0.520  0.040  0.841  1.0
  O  O24  1  0.667  0.333  0.608  1.0
  O  O25  1  0.833  0.666  0.094  1.0
  O  O26  1  0.960  0.480  0.841  1.0
  O  O27  1  0.833  0.167  0.094  1.0
[/CIF]
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