The structure described by NaLuTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. Lu(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Na(1), one Lu(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Lu(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Lu(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Lu(1), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLuTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.268
_cell_length_b   5.514
_cell_length_c   7.596
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.608
_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
  Na  Na0  1  0.491  0.705  0.500  1.0
  Na  Na1  1  0.991  0.295  0.000  1.0
  Lu  Lu2  1  0.020  0.177  0.500  1.0
  Lu  Lu3  1  0.520  0.823  0.000  1.0
  Ti  Ti4  1  0.507  0.261  0.752  1.0
  Ti  Ti5  1  0.007  0.739  0.252  1.0
  Ti  Ti6  1  0.507  0.261  0.248  1.0
  Ti  Ti7  1  0.007  0.739  0.748  1.0
  O  O8  1  0.921  0.783  0.500  1.0
  O  O9  1  0.615  0.277  0.500  1.0
  O  O10  1  0.115  0.723  0.000  1.0
  O  O11  1  0.421  0.217  0.000  1.0
  O  O12  1  0.185  0.440  0.693  1.0
  O  O13  1  0.285  0.963  0.295  1.0
  O  O14  1  0.785  0.037  0.205  1.0
  O  O15  1  0.685  0.560  0.807  1.0
  O  O16  1  0.785  0.037  0.795  1.0
  O  O17  1  0.685  0.560  0.193  1.0
  O  O18  1  0.185  0.440  0.307  1.0
  O  O19  1  0.285  0.963  0.705  1.0
[/CIF]
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The structure described by NaLuTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. Lu(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Na(1), one Lu(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Lu(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Lu(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Lu(1), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLuTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.268
_cell_length_b   5.514
_cell_length_c   7.596
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.608
_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
  Na  Na0  1  0.491  0.705  0.500  1.0
  Na  Na1  1  0.991  0.295  0.000  1.0
  Lu  Lu2  1  0.020  0.177  0.500  1.0
  Lu  Lu3  1  0.520  0.823  0.000  1.0
  Ti  Ti4  1  0.507  0.261  0.752  1.0
  Ti  Ti5  1  0.007  0.739  0.252  1.0
  Ti  Ti6  1  0.507  0.261  0.248  1.0
  Ti  Ti7  1  0.007  0.739  0.748  1.0
  O  O8  1  0.921  0.783  0.500  1.0
  O  O9  1  0.615  0.277  0.500  1.0
  O  O10  1  0.115  0.723  0.000  1.0
  O  O11  1  0.421  0.217  0.000  1.0
  O  O12  1  0.185  0.440  0.693  1.0
  O  O13  1  0.285  0.963  0.295  1.0
  O  O14  1  0.785  0.037  0.205  1.0
  O  O15  1  0.685  0.560  0.807  1.0
  O  O16  1  0.785  0.037  0.795  1.0
  O  O17  1  0.685  0.560  0.193  1.0
  O  O18  1  0.185  0.440  0.307  1.0
  O  O19  1  0.285  0.963  0.705  1.0
[/CIF]
.