The compound described by Li5NbO5 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Nb(1)O5 trigonal bipyramids,  a cornercorner with one Li(1)O4 trigonal pyramid, edges with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Nb(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with three equivalent Nb(1)O5 trigonal bipyramids, corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Nb(1)O5 trigonal bipyramid, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form LiO5 trigonal bipyramids that share corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one Nb(1)O5 trigonal bipyramid, corners with four equivalent Li(1)O4 trigonal pyramids, edges with four equivalent Li(2)O5 square pyramids, edges with two equivalent Nb(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. Nb(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NbO5 trigonal bipyramids that share corners with six equivalent Li(2)O5 square pyramids,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Li(2)O5 square pyramids, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Nb(1) atom to form OLi4Nb trigonal bipyramids that share  a cornercorner with one O(3)Li5Nb octahedra, corners with two equivalent O(2)Li5Nb octahedra, corners with two equivalent O(1)Li4Nb trigonal bipyramids, edges with two equivalent O(3)Li5Nb octahedra, edges with four equivalent O(2)Li5Nb octahedra, and  an edgeedge with one O(1)Li4Nb trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-68°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Nb(1) atom to form OLi5Nb octahedra that share corners with two equivalent O(2)Li5Nb octahedra, corners with two equivalent O(3)Li5Nb octahedra, corners with two equivalent O(1)Li4Nb trigonal bipyramids, edges with two equivalent O(2)Li5Nb octahedra, edges with two equivalent O(3)Li5Nb octahedra, and edges with four equivalent O(1)Li4Nb trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-33°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Nb(1) atom to form distorted OLi5Nb octahedra that share corners with four equivalent O(2)Li5Nb octahedra, corners with two equivalent O(1)Li4Nb trigonal bipyramids, edges with four equivalent O(2)Li5Nb octahedra, and edges with four equivalent O(1)Li4Nb trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-33°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5NbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.508
_cell_length_b   5.508
_cell_length_c   9.092
_cell_angle_alpha   82.468
_cell_angle_beta   82.468
_cell_angle_gamma   117.036
_symmetry_Int_Tables_number   1
_cell_volume   237.833
_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  0.696  0.041  0.561  1.0
  Li  Li1  1  0.545  0.777  0.958  1.0
  Li  Li2  1  0.672  0.328  0.750  1.0
  Li  Li3  1  0.041  0.696  0.061  1.0
  Li  Li4  1  0.777  0.545  0.458  1.0
  Li  Li5  1  0.223  0.455  0.542  1.0
  Li  Li6  1  0.959  0.304  0.939  1.0
  Li  Li7  1  0.328  0.672  0.250  1.0
  Li  Li8  1  0.455  0.223  0.042  1.0
  Li  Li9  1  0.304  0.959  0.439  1.0
  Nb  Nb10  1  0.088  0.912  0.750  1.0
  Nb  Nb11  1  0.912  0.088  0.250  1.0
  O  O12  1  0.326  0.984  0.895  1.0
  O  O13  1  0.429  0.203  0.589  1.0
  O  O14  1  0.984  0.326  0.395  1.0
  O  O15  1  0.203  0.429  0.089  1.0
  O  O16  1  0.886  0.114  0.750  1.0
  O  O17  1  0.114  0.886  0.250  1.0
  O  O18  1  0.797  0.571  0.911  1.0
  O  O19  1  0.016  0.674  0.605  1.0
  O  O20  1  0.571  0.797  0.411  1.0
  O  O21  1  0.674  0.016  0.105  1.0
[/CIF]
.
The compound described by Li5NbO5 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Nb(1)O5 trigonal bipyramids,  a cornercorner with one Li(1)O4 trigonal pyramid, edges with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Nb(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with three equivalent Nb(1)O5 trigonal bipyramids, corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Nb(1)O5 trigonal bipyramid, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form LiO5 trigonal bipyramids that share corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one Nb(1)O5 trigonal bipyramid, corners with four equivalent Li(1)O4 trigonal pyramids, edges with four equivalent Li(2)O5 square pyramids, edges with two equivalent Nb(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. Nb(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NbO5 trigonal bipyramids that share corners with six equivalent Li(2)O5 square pyramids,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Li(2)O5 square pyramids, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Nb(1) atom to form OLi4Nb trigonal bipyramids that share  a cornercorner with one O(3)Li5Nb octahedra, corners with two equivalent O(2)Li5Nb octahedra, corners with two equivalent O(1)Li4Nb trigonal bipyramids, edges with two equivalent O(3)Li5Nb octahedra, edges with four equivalent O(2)Li5Nb octahedra, and  an edgeedge with one O(1)Li4Nb trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-68°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Nb(1) atom to form OLi5Nb octahedra that share corners with two equivalent O(2)Li5Nb octahedra, corners with two equivalent O(3)Li5Nb octahedra, corners with two equivalent O(1)Li4Nb trigonal bipyramids, edges with two equivalent O(2)Li5Nb octahedra, edges with two equivalent O(3)Li5Nb octahedra, and edges with four equivalent O(1)Li4Nb trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-33°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Nb(1) atom to form distorted OLi5Nb octahedra that share corners with four equivalent O(2)Li5Nb octahedra, corners with two equivalent O(1)Li4Nb trigonal bipyramids, edges with four equivalent O(2)Li5Nb octahedra, and edges with four equivalent O(1)Li4Nb trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-33°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5NbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.508
_cell_length_b   5.508
_cell_length_c   9.092
_cell_angle_alpha   82.468
_cell_angle_beta   82.468
_cell_angle_gamma   117.036
_symmetry_Int_Tables_number   1
_cell_volume   237.833
_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  0.696  0.041  0.561  1.0
  Li  Li1  1  0.545  0.777  0.958  1.0
  Li  Li2  1  0.672  0.328  0.750  1.0
  Li  Li3  1  0.041  0.696  0.061  1.0
  Li  Li4  1  0.777  0.545  0.458  1.0
  Li  Li5  1  0.223  0.455  0.542  1.0
  Li  Li6  1  0.959  0.304  0.939  1.0
  Li  Li7  1  0.328  0.672  0.250  1.0
  Li  Li8  1  0.455  0.223  0.042  1.0
  Li  Li9  1  0.304  0.959  0.439  1.0
  Nb  Nb10  1  0.088  0.912  0.750  1.0
  Nb  Nb11  1  0.912  0.088  0.250  1.0
  O  O12  1  0.326  0.984  0.895  1.0
  O  O13  1  0.429  0.203  0.589  1.0
  O  O14  1  0.984  0.326  0.395  1.0
  O  O15  1  0.203  0.429  0.089  1.0
  O  O16  1  0.886  0.114  0.750  1.0
  O  O17  1  0.114  0.886  0.250  1.0
  O  O18  1  0.797  0.571  0.911  1.0
  O  O19  1  0.016  0.674  0.605  1.0
  O  O20  1  0.571  0.797  0.411  1.0
  O  O21  1  0.674  0.016  0.105  1.0
[/CIF]
.