The material described by NaLaTi4O12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. La(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-20°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one La(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 La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Na(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_NaLaTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   5.449
_cell_length_c   7.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   233.764
_cell_formula_units_Z   1
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  0.008  0.992  0.500  1.0
  La  La1  1  0.487  0.513  0.000  1.0
  Ti  Ti2  1  0.502  0.006  0.265  1.0
  Ti  Ti3  1  0.502  0.006  0.735  1.0
  Ti  Ti4  1  0.994  0.498  0.735  1.0
  Ti  Ti5  1  0.994  0.498  0.265  1.0
  O  O6  1  0.273  0.274  0.234  1.0
  O  O7  1  0.726  0.727  0.234  1.0
  O  O8  1  0.726  0.727  0.766  1.0
  O  O9  1  0.273  0.274  0.766  1.0
  O  O10  1  0.242  0.758  0.221  1.0
  O  O11  1  0.772  0.228  0.270  1.0
  O  O12  1  0.772  0.228  0.730  1.0
  O  O13  1  0.242  0.758  0.779  1.0
  O  O14  1  0.519  0.027  0.000  1.0
  O  O15  1  0.467  0.983  0.500  1.0
  O  O16  1  0.973  0.481  0.000  1.0
  O  O17  1  0.017  0.533  0.500  1.0
[/CIF]
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The material described by NaLaTi4O12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. La(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-20°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one La(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 La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Na(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_NaLaTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   5.449
_cell_length_c   7.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   233.764
_cell_formula_units_Z   1
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  0.008  0.992  0.500  1.0
  La  La1  1  0.487  0.513  0.000  1.0
  Ti  Ti2  1  0.502  0.006  0.265  1.0
  Ti  Ti3  1  0.502  0.006  0.735  1.0
  Ti  Ti4  1  0.994  0.498  0.735  1.0
  Ti  Ti5  1  0.994  0.498  0.265  1.0
  O  O6  1  0.273  0.274  0.234  1.0
  O  O7  1  0.726  0.727  0.234  1.0
  O  O8  1  0.726  0.727  0.766  1.0
  O  O9  1  0.273  0.274  0.766  1.0
  O  O10  1  0.242  0.758  0.221  1.0
  O  O11  1  0.772  0.228  0.270  1.0
  O  O12  1  0.772  0.228  0.730  1.0
  O  O13  1  0.242  0.758  0.779  1.0
  O  O14  1  0.519  0.027  0.000  1.0
  O  O15  1  0.467  0.983  0.500  1.0
  O  O16  1  0.973  0.481  0.000  1.0
  O  O17  1  0.017  0.533  0.500  1.0
[/CIF]
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