The compound described by Na2MgLa2Ti2O8 crystallizes in the tetragonal P-4m2 space group. Na(1) is bonded to five equivalent O(2) atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. Mg(1) is bonded to four equivalent O(1) atoms to form corner-sharing MgO4 tetrahedra. La(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(1) and four equivalent La(1) atoms. In the second O site, O(2) is bonded to five equivalent Na(1) and one Ti(1) atom to form distorted ONa5Ti octahedra that share corners with four equivalent O(2)Na5Ti octahedra, corners with two equivalent O(3)La2Ti2 tetrahedra, corners with two equivalent O(4)La2Ti2 tetrahedra, and edges with eight equivalent O(2)Na5Ti octahedra. The corner-sharing octahedral tilt angles are 12°. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form OLa2Ti2 tetrahedra that share corners with two equivalent O(2)Na5Ti octahedra, corners with four equivalent O(3)La2Ti2 tetrahedra, and edges with four equivalent O(4)La2Ti2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the fourth O site, O(4) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form OLa2Ti2 tetrahedra that share corners with two equivalent O(2)Na5Ti octahedra, corners with four equivalent O(4)La2Ti2 tetrahedra, and edges with four equivalent O(3)La2Ti2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2La2MgTi2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.743
_cell_length_b   3.743
_cell_length_c   15.618
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.842
_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  0.250  0.250  0.566  1.0
  Na  Na1  1  0.750  0.750  0.434  1.0
  La  La2  1  0.750  0.750  0.160  1.0
  La  La3  1  0.250  0.250  0.840  1.0
  Mg  Mg4  1  0.250  0.750  0.000  1.0
  Ti  Ti5  1  0.250  0.250  0.302  1.0
  Ti  Ti6  1  0.750  0.750  0.698  1.0
  O  O7  1  0.750  0.750  0.928  1.0
  O  O8  1  0.250  0.250  0.072  1.0
  O  O9  1  0.750  0.750  0.583  1.0
  O  O10  1  0.250  0.250  0.417  1.0
  O  O11  1  0.750  0.250  0.255  1.0
  O  O12  1  0.250  0.750  0.253  1.0
  O  O13  1  0.750  0.250  0.745  1.0
  O  O14  1  0.250  0.750  0.747  1.0
[/CIF]
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The compound described by Na2MgLa2Ti2O8 crystallizes in the tetragonal P-4m2 space group. Na(1) is bonded to five equivalent O(2) atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. Mg(1) is bonded to four equivalent O(1) atoms to form corner-sharing MgO4 tetrahedra. La(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(1) and four equivalent La(1) atoms. In the second O site, O(2) is bonded to five equivalent Na(1) and one Ti(1) atom to form distorted ONa5Ti octahedra that share corners with four equivalent O(2)Na5Ti octahedra, corners with two equivalent O(3)La2Ti2 tetrahedra, corners with two equivalent O(4)La2Ti2 tetrahedra, and edges with eight equivalent O(2)Na5Ti octahedra. The corner-sharing octahedral tilt angles are 12°. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form OLa2Ti2 tetrahedra that share corners with two equivalent O(2)Na5Ti octahedra, corners with four equivalent O(3)La2Ti2 tetrahedra, and edges with four equivalent O(4)La2Ti2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the fourth O site, O(4) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form OLa2Ti2 tetrahedra that share corners with two equivalent O(2)Na5Ti octahedra, corners with four equivalent O(4)La2Ti2 tetrahedra, and edges with four equivalent O(3)La2Ti2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2La2MgTi2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.743
_cell_length_b   3.743
_cell_length_c   15.618
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.842
_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  0.250  0.250  0.566  1.0
  Na  Na1  1  0.750  0.750  0.434  1.0
  La  La2  1  0.750  0.750  0.160  1.0
  La  La3  1  0.250  0.250  0.840  1.0
  Mg  Mg4  1  0.250  0.750  0.000  1.0
  Ti  Ti5  1  0.250  0.250  0.302  1.0
  Ti  Ti6  1  0.750  0.750  0.698  1.0
  O  O7  1  0.750  0.750  0.928  1.0
  O  O8  1  0.250  0.250  0.072  1.0
  O  O9  1  0.750  0.750  0.583  1.0
  O  O10  1  0.250  0.250  0.417  1.0
  O  O11  1  0.750  0.250  0.255  1.0
  O  O12  1  0.250  0.750  0.253  1.0
  O  O13  1  0.750  0.250  0.745  1.0
  O  O14  1  0.250  0.750  0.747  1.0
[/CIF]
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