The compound described by Li4NbCr5O12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(4) atoms. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share edges with six equivalent Cr(2)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share edges with three equivalent Nb(1)O6 octahedra and edges with three equivalent Cr(2)O6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form edge-sharing CrO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(3), and two equivalent Cr(1) atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Cr(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Cr(3), and two equivalent Cr(1) atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. is represented by the CIF file [CIF]
data_Li4NbCr5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.217
_cell_length_b   5.220
_cell_length_c   10.465
_cell_angle_alpha   86.719
_cell_angle_beta   83.423
_cell_angle_gamma   60.022
_symmetry_Int_Tables_number   1
_cell_volume   245.231
_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
  Cr  Cr0  1  0.838  0.324  0.500  1.0
  Cr  Cr1  1  0.334  0.331  0.000  1.0
  Cr  Cr2  1  0.666  0.669  1.000  1.0
  Cr  Cr3  1  0.500  0.001  0.500  1.0
  Cr  Cr4  1  0.163  0.675  0.500  1.0
  Li  Li5  1  0.543  0.338  0.291  1.0
  Li  Li6  1  0.119  0.338  0.709  1.0
  Li  Li7  1  0.881  0.662  0.292  1.0
  Li  Li8  1  0.457  0.662  0.708  1.0
  Nb  Nb9  1  0.000  1.000  0.000  1.0
  O  O10  1  0.846  0.999  0.395  1.0
  O  O11  1  0.155  0.999  0.605  1.0
  O  O12  1  0.690  0.000  0.903  1.0
  O  O13  1  0.310  0.000  0.097  1.0
  O  O14  1  0.356  0.667  0.899  1.0
  O  O15  1  0.977  0.667  0.101  1.0
  O  O16  1  0.023  0.333  0.899  1.0
  O  O17  1  0.644  0.333  0.101  1.0
  O  O18  1  0.464  0.345  0.604  1.0
  O  O19  1  0.191  0.345  0.396  1.0
  O  O20  1  0.810  0.655  0.604  1.0
  O  O21  1  0.535  0.655  0.396  1.0
[/CIF]
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The compound described by Li4NbCr5O12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(4) atoms. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share edges with six equivalent Cr(2)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share edges with three equivalent Nb(1)O6 octahedra and edges with three equivalent Cr(2)O6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form edge-sharing CrO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cr(3), and two equivalent Cr(1) atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Cr(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Cr(3), and two equivalent Cr(1) atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. is represented by the CIF file [CIF]
data_Li4NbCr5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.217
_cell_length_b   5.220
_cell_length_c   10.465
_cell_angle_alpha   86.719
_cell_angle_beta   83.423
_cell_angle_gamma   60.022
_symmetry_Int_Tables_number   1
_cell_volume   245.231
_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
  Cr  Cr0  1  0.838  0.324  0.500  1.0
  Cr  Cr1  1  0.334  0.331  0.000  1.0
  Cr  Cr2  1  0.666  0.669  1.000  1.0
  Cr  Cr3  1  0.500  0.001  0.500  1.0
  Cr  Cr4  1  0.163  0.675  0.500  1.0
  Li  Li5  1  0.543  0.338  0.291  1.0
  Li  Li6  1  0.119  0.338  0.709  1.0
  Li  Li7  1  0.881  0.662  0.292  1.0
  Li  Li8  1  0.457  0.662  0.708  1.0
  Nb  Nb9  1  0.000  1.000  0.000  1.0
  O  O10  1  0.846  0.999  0.395  1.0
  O  O11  1  0.155  0.999  0.605  1.0
  O  O12  1  0.690  0.000  0.903  1.0
  O  O13  1  0.310  0.000  0.097  1.0
  O  O14  1  0.356  0.667  0.899  1.0
  O  O15  1  0.977  0.667  0.101  1.0
  O  O16  1  0.023  0.333  0.899  1.0
  O  O17  1  0.644  0.333  0.101  1.0
  O  O18  1  0.464  0.345  0.604  1.0
  O  O19  1  0.191  0.345  0.396  1.0
  O  O20  1  0.810  0.655  0.604  1.0
  O  O21  1  0.535  0.655  0.396  1.0
[/CIF]
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