The material described by Li6NbO6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Nb(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Nb(1) atom to form a mixture of distorted edge and corner-sharing OLi5Nb pentagonal pyramids. In the second O site, O(1) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Nb(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6NbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.031
_cell_length_b   5.622
_cell_length_c   9.028
_cell_angle_alpha   89.095
_cell_angle_beta   91.687
_cell_angle_gamma   122.437
_symmetry_Int_Tables_number   1
_cell_volume   258.277
_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  0.857  0.835  0.685  1.0
  Li  Li1  1  0.143  0.165  0.315  1.0
  Li  Li2  1  0.546  0.709  0.130  1.0
  Li  Li3  1  0.477  0.835  0.815  1.0
  Li  Li4  1  0.454  0.291  0.870  1.0
  Li  Li5  1  0.523  0.165  0.185  1.0
  Li  Li6  1  0.877  0.392  0.871  1.0
  Li  Li7  1  0.663  0.709  0.370  1.0
  Li  Li8  1  0.123  0.608  0.129  1.0
  Li  Li9  1  0.337  0.291  0.630  1.0
  Li  Li10  1  0.014  0.392  0.629  1.0
  Li  Li11  1  0.986  0.608  0.371  1.0
  Nb  Nb12  1  0.000  0.000  0.000  1.0
  Nb  Nb13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.725  0.668  0.888  1.0
  O  O15  1  0.275  0.332  0.112  1.0
  O  O16  1  0.747  0.130  0.041  1.0
  O  O17  1  0.443  0.668  0.612  1.0
  O  O18  1  0.253  0.870  0.959  1.0
  O  O19  1  0.557  0.332  0.388  1.0
  O  O20  1  0.098  0.221  0.806  1.0
  O  O21  1  0.882  0.130  0.459  1.0
  O  O22  1  0.902  0.779  0.194  1.0
  O  O23  1  0.118  0.870  0.541  1.0
  O  O24  1  0.623  0.221  0.694  1.0
  O  O25  1  0.377  0.779  0.306  1.0
[/CIF]
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The material described by Li6NbO6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Nb(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Nb(1) atom to form a mixture of distorted edge and corner-sharing OLi5Nb pentagonal pyramids. In the second O site, O(1) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Nb(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6NbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.031
_cell_length_b   5.622
_cell_length_c   9.028
_cell_angle_alpha   89.095
_cell_angle_beta   91.687
_cell_angle_gamma   122.437
_symmetry_Int_Tables_number   1
_cell_volume   258.277
_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  0.857  0.835  0.685  1.0
  Li  Li1  1  0.143  0.165  0.315  1.0
  Li  Li2  1  0.546  0.709  0.130  1.0
  Li  Li3  1  0.477  0.835  0.815  1.0
  Li  Li4  1  0.454  0.291  0.870  1.0
  Li  Li5  1  0.523  0.165  0.185  1.0
  Li  Li6  1  0.877  0.392  0.871  1.0
  Li  Li7  1  0.663  0.709  0.370  1.0
  Li  Li8  1  0.123  0.608  0.129  1.0
  Li  Li9  1  0.337  0.291  0.630  1.0
  Li  Li10  1  0.014  0.392  0.629  1.0
  Li  Li11  1  0.986  0.608  0.371  1.0
  Nb  Nb12  1  0.000  0.000  0.000  1.0
  Nb  Nb13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.725  0.668  0.888  1.0
  O  O15  1  0.275  0.332  0.112  1.0
  O  O16  1  0.747  0.130  0.041  1.0
  O  O17  1  0.443  0.668  0.612  1.0
  O  O18  1  0.253  0.870  0.959  1.0
  O  O19  1  0.557  0.332  0.388  1.0
  O  O20  1  0.098  0.221  0.806  1.0
  O  O21  1  0.882  0.130  0.459  1.0
  O  O22  1  0.902  0.779  0.194  1.0
  O  O23  1  0.118  0.870  0.541  1.0
  O  O24  1  0.623  0.221  0.694  1.0
  O  O25  1  0.377  0.779  0.306  1.0
[/CIF]
.