The material described by LiNdTi2O6 crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form LiO4 trigonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-75°. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Nd(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1) and two equivalent Ti(1) atoms to form corner-sharing OLi2Ti2 tetrahedra. is represented by the CIF card [CIF]
data_LiNdTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.377
_cell_length_b   5.623
_cell_length_c   7.661
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.628
_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  0.716  0.125  0.500  1.0
  Li  Li1  1  0.284  0.625  0.500  1.0
  Nd  Nd2  1  0.264  0.697  0.000  1.0
  Nd  Nd3  1  0.736  0.197  0.000  1.0
  Ti  Ti4  1  0.762  0.721  0.266  1.0
  Ti  Ti5  1  0.762  0.721  0.734  1.0
  Ti  Ti6  1  0.238  0.221  0.734  1.0
  Ti  Ti7  1  0.238  0.221  0.266  1.0
  O  O8  1  0.944  0.058  0.713  1.0
  O  O9  1  0.944  0.058  0.287  1.0
  O  O10  1  0.056  0.558  0.287  1.0
  O  O11  1  0.056  0.558  0.713  1.0
  O  O12  1  0.458  0.977  0.800  1.0
  O  O13  1  0.458  0.977  0.200  1.0
  O  O14  1  0.542  0.477  0.200  1.0
  O  O15  1  0.542  0.477  0.800  1.0
  O  O16  1  0.171  0.273  0.000  1.0
  O  O17  1  0.829  0.773  0.000  1.0
  O  O18  1  0.350  0.254  0.500  1.0
  O  O19  1  0.650  0.754  0.500  1.0
[/CIF]
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The material described by LiNdTi2O6 crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form LiO4 trigonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-75°. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Nd(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1) and two equivalent Ti(1) atoms to form corner-sharing OLi2Ti2 tetrahedra. is represented by the CIF card [CIF]
data_LiNdTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.377
_cell_length_b   5.623
_cell_length_c   7.661
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.628
_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  0.716  0.125  0.500  1.0
  Li  Li1  1  0.284  0.625  0.500  1.0
  Nd  Nd2  1  0.264  0.697  0.000  1.0
  Nd  Nd3  1  0.736  0.197  0.000  1.0
  Ti  Ti4  1  0.762  0.721  0.266  1.0
  Ti  Ti5  1  0.762  0.721  0.734  1.0
  Ti  Ti6  1  0.238  0.221  0.734  1.0
  Ti  Ti7  1  0.238  0.221  0.266  1.0
  O  O8  1  0.944  0.058  0.713  1.0
  O  O9  1  0.944  0.058  0.287  1.0
  O  O10  1  0.056  0.558  0.287  1.0
  O  O11  1  0.056  0.558  0.713  1.0
  O  O12  1  0.458  0.977  0.800  1.0
  O  O13  1  0.458  0.977  0.200  1.0
  O  O14  1  0.542  0.477  0.200  1.0
  O  O15  1  0.542  0.477  0.800  1.0
  O  O16  1  0.171  0.273  0.000  1.0
  O  O17  1  0.829  0.773  0.000  1.0
  O  O18  1  0.350  0.254  0.500  1.0
  O  O19  1  0.650  0.754  0.500  1.0
[/CIF]
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