The compound described by LiNdTi2O6 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(8), two equivalent O(1), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(6), one O(8), and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Ti(2)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-71°. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(2), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 20-32°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 18-39°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Nd(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), one Ti(1), and one Ti(2) atom to form distorted ONd2Ti2 tetrahedra that share  a cornercorner with one O(8)Li2Ti2 trigonal pyramid and  an edgeedge with one O(2)Nd2Ti2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Li(2) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nd(1), two equivalent Nd(2), and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), and two equivalent Ti(2) atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. is represented by the CIF card [CIF]
data_LiNdTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   5.445
_cell_length_c   7.716
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.135
_symmetry_Int_Tables_number   1
_cell_volume   231.686
_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  0.168  0.852  0.500  1.0
  Li  Li1  1  0.871  0.297  0.500  1.0
  Nd  Nd2  1  0.787  0.267  0.000  1.0
  Nd  Nd3  1  0.272  0.753  0.000  1.0
  Ti  Ti4  1  0.269  0.267  0.738  1.0
  Ti  Ti5  1  0.269  0.267  0.262  1.0
  Ti  Ti6  1  0.755  0.771  0.731  1.0
  Ti  Ti7  1  0.755  0.771  0.269  1.0
  O  O8  1  0.456  0.968  0.725  1.0
  O  O9  1  0.456  0.968  0.275  1.0
  O  O10  1  0.515  0.482  0.804  1.0
  O  O11  1  0.515  0.482  0.196  1.0
  O  O12  1  0.962  0.033  0.704  1.0
  O  O13  1  0.962  0.033  0.296  1.0
  O  O14  1  0.014  0.523  0.799  1.0
  O  O15  1  0.014  0.523  0.201  1.0
  O  O16  1  0.223  0.179  0.000  1.0
  O  O17  1  0.245  0.334  0.500  1.0
  O  O18  1  0.751  0.832  0.000  1.0
  O  O19  1  0.772  0.656  0.500  1.0
[/CIF]
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The compound described by LiNdTi2O6 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(8), two equivalent O(1), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(6), one O(8), and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Ti(2)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-71°. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(2), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 20-32°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 18-39°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Nd(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), one Ti(1), and one Ti(2) atom to form distorted ONd2Ti2 tetrahedra that share  a cornercorner with one O(8)Li2Ti2 trigonal pyramid and  an edgeedge with one O(2)Nd2Ti2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Li(2) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nd(1), two equivalent Nd(2), and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), and two equivalent Ti(2) atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. is represented by the CIF card [CIF]
data_LiNdTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   5.445
_cell_length_c   7.716
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.135
_symmetry_Int_Tables_number   1
_cell_volume   231.686
_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  0.168  0.852  0.500  1.0
  Li  Li1  1  0.871  0.297  0.500  1.0
  Nd  Nd2  1  0.787  0.267  0.000  1.0
  Nd  Nd3  1  0.272  0.753  0.000  1.0
  Ti  Ti4  1  0.269  0.267  0.738  1.0
  Ti  Ti5  1  0.269  0.267  0.262  1.0
  Ti  Ti6  1  0.755  0.771  0.731  1.0
  Ti  Ti7  1  0.755  0.771  0.269  1.0
  O  O8  1  0.456  0.968  0.725  1.0
  O  O9  1  0.456  0.968  0.275  1.0
  O  O10  1  0.515  0.482  0.804  1.0
  O  O11  1  0.515  0.482  0.196  1.0
  O  O12  1  0.962  0.033  0.704  1.0
  O  O13  1  0.962  0.033  0.296  1.0
  O  O14  1  0.014  0.523  0.799  1.0
  O  O15  1  0.014  0.523  0.201  1.0
  O  O16  1  0.223  0.179  0.000  1.0
  O  O17  1  0.245  0.334  0.500  1.0
  O  O18  1  0.751  0.832  0.000  1.0
  O  O19  1  0.772  0.656  0.500  1.0
[/CIF]
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