The material structure described by Li3NbV3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent V(2) atoms to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra, edges with four equivalent O(2)Li2NbV2 square pyramids, and edges with eight equivalent O(3)Li2NbV2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(2), one Nb(1), and two equivalent V(2) atoms to form OLi2NbV2 square pyramids that share corners with four equivalent O(3)Li2NbV2 square pyramids, corners with five equivalent O(2)Li2NbV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(3)Li2NbV2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Nb(1), one V(1), and one V(2) atom to form OLi2NbV2 square pyramids that share corners with two equivalent O(2)Li2NbV2 square pyramids, corners with seven equivalent O(3)Li2NbV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(2)Li2NbV2 square pyramids, and edges with two equivalent O(3)Li2NbV2 square pyramids. is represented by the CIF card [CIF]
data_Li3NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.083
_cell_length_b   6.083
_cell_length_c   6.109
_cell_angle_alpha   89.772
_cell_angle_beta   60.165
_cell_angle_gamma   60.012
_symmetry_Int_Tables_number   1
_cell_volume   160.564
_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
  Li  Li0  1  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Nb  Nb3  1  1.000  0.000  0.000  1.0
  O  O4  1  0.474  0.275  0.778  1.0
  O  O5  1  0.527  0.725  0.222  1.0
  O  O6  1  0.993  0.241  0.772  1.0
  O  O7  1  0.006  0.759  0.228  1.0
  O  O8  1  0.468  0.758  0.777  1.0
  O  O9  1  0.998  0.757  0.776  1.0
  O  O10  1  0.531  0.243  0.224  1.0
  O  O11  1  0.003  0.242  0.223  1.0
  V  V12  1  0.501  0.000  0.000  1.0
  V  V13  1  0.999  0.500  1.000  1.0
  V  V14  1  0.499  0.500  0.000  1.0
[/CIF]
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The material structure described by Li3NbV3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent V(2) atoms to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra, edges with four equivalent O(2)Li2NbV2 square pyramids, and edges with eight equivalent O(3)Li2NbV2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(2), one Nb(1), and two equivalent V(2) atoms to form OLi2NbV2 square pyramids that share corners with four equivalent O(3)Li2NbV2 square pyramids, corners with five equivalent O(2)Li2NbV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(3)Li2NbV2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Nb(1), one V(1), and one V(2) atom to form OLi2NbV2 square pyramids that share corners with two equivalent O(2)Li2NbV2 square pyramids, corners with seven equivalent O(3)Li2NbV2 square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(2)Li2NbV2 square pyramids, and edges with two equivalent O(3)Li2NbV2 square pyramids. is represented by the CIF card [CIF]
data_Li3NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.083
_cell_length_b   6.083
_cell_length_c   6.109
_cell_angle_alpha   89.772
_cell_angle_beta   60.165
_cell_angle_gamma   60.012
_symmetry_Int_Tables_number   1
_cell_volume   160.564
_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
  Li  Li0  1  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Nb  Nb3  1  1.000  0.000  0.000  1.0
  O  O4  1  0.474  0.275  0.778  1.0
  O  O5  1  0.527  0.725  0.222  1.0
  O  O6  1  0.993  0.241  0.772  1.0
  O  O7  1  0.006  0.759  0.228  1.0
  O  O8  1  0.468  0.758  0.777  1.0
  O  O9  1  0.998  0.757  0.776  1.0
  O  O10  1  0.531  0.243  0.224  1.0
  O  O11  1  0.003  0.242  0.223  1.0
  V  V12  1  0.501  0.000  0.000  1.0
  V  V13  1  0.999  0.500  1.000  1.0
  V  V14  1  0.499  0.500  0.000  1.0
[/CIF]
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