The material described by NaBa2LaTi4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent La(1)O12 cuboctahedra,  a faceface with one Na(1)O12 cuboctahedra,  a faceface with one La(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. La(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four 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), and four 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, faces with two equivalent La(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Na(1), two equivalent Ba(1), one La(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent La(1), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NaLaTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.876
_cell_length_b   8.876
_cell_length_c   8.876
_cell_angle_alpha   143.048
_cell_angle_beta   143.048
_cell_angle_gamma   53.254
_symmetry_Int_Tables_number   1
_cell_volume   251.131
_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
  Ba  Ba0  1  0.247  0.247  0.000  1.0
  Ba  Ba1  1  0.753  0.753  0.000  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  La  La3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.878  0.378  0.500  1.0
  Ti  Ti5  1  0.122  0.622  0.500  1.0
  Ti  Ti6  1  0.378  0.878  0.500  1.0
  Ti  Ti7  1  0.622  0.122  0.500  1.0
  O  O8  1  0.624  0.624  0.487  1.0
  O  O9  1  0.863  0.863  0.487  1.0
  O  O10  1  0.137  0.137  0.513  1.0
  O  O11  1  0.376  0.376  0.513  1.0
  O  O12  1  0.624  0.137  0.000  1.0
  O  O13  1  0.863  0.376  0.000  1.0
  O  O14  1  0.137  0.624  0.000  1.0
  O  O15  1  0.376  0.863  0.000  1.0
  O  O16  1  0.750  0.250  0.500  1.0
  O  O17  1  0.000  0.500  0.500  1.0
  O  O18  1  0.250  0.750  0.500  1.0
  O  O19  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by NaBa2LaTi4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent La(1)O12 cuboctahedra,  a faceface with one Na(1)O12 cuboctahedra,  a faceface with one La(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. La(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four 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), and four 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, faces with two equivalent La(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Na(1), two equivalent Ba(1), one La(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent La(1), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NaLaTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.876
_cell_length_b   8.876
_cell_length_c   8.876
_cell_angle_alpha   143.048
_cell_angle_beta   143.048
_cell_angle_gamma   53.254
_symmetry_Int_Tables_number   1
_cell_volume   251.131
_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
  Ba  Ba0  1  0.247  0.247  0.000  1.0
  Ba  Ba1  1  0.753  0.753  0.000  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  La  La3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.878  0.378  0.500  1.0
  Ti  Ti5  1  0.122  0.622  0.500  1.0
  Ti  Ti6  1  0.378  0.878  0.500  1.0
  Ti  Ti7  1  0.622  0.122  0.500  1.0
  O  O8  1  0.624  0.624  0.487  1.0
  O  O9  1  0.863  0.863  0.487  1.0
  O  O10  1  0.137  0.137  0.513  1.0
  O  O11  1  0.376  0.376  0.513  1.0
  O  O12  1  0.624  0.137  0.000  1.0
  O  O13  1  0.863  0.376  0.000  1.0
  O  O14  1  0.137  0.624  0.000  1.0
  O  O15  1  0.376  0.863  0.000  1.0
  O  O16  1  0.750  0.250  0.500  1.0
  O  O17  1  0.000  0.500  0.500  1.0
  O  O18  1  0.250  0.750  0.500  1.0
  O  O19  1  0.500  0.000  0.500  1.0
[/CIF]
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