The material described by MgLa3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms. In the second La site, La(2) is bonded in a 10-coordinate geometry to two equivalent O(5), four equivalent O(2), and four equivalent O(3) atoms. In the third La site, La(3) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(5), and four equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-38°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent La(2), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(3), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), one La(2), one La(3), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_La3MgTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.517
_cell_length_b   5.515
_cell_length_c   7.932
_cell_angle_alpha   90.002
_cell_angle_beta   90.001
_cell_angle_gamma   90.179
_symmetry_Int_Tables_number   1
_cell_volume   241.337
_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
  La  La0  1  0.230  0.229  1.000  1.0
  La  La1  1  0.262  0.262  0.500  1.0
  La  La2  1  0.737  0.737  0.000  1.0
  Mg  Mg3  1  0.769  0.769  0.500  1.0
  Ti  Ti4  1  0.251  0.750  0.257  1.0
  Ti  Ti5  1  0.251  0.750  0.743  1.0
  Ti  Ti6  1  0.750  0.251  0.257  1.0
  Ti  Ti7  1  0.750  0.251  0.743  1.0
  O  O8  1  0.965  0.965  0.200  1.0
  O  O9  1  0.965  0.965  0.800  1.0
  O  O10  1  0.054  0.449  0.248  1.0
  O  O11  1  0.054  0.448  0.752  1.0
  O  O12  1  0.159  0.779  0.500  1.0
  O  O13  1  0.298  0.707  1.000  1.0
  O  O14  1  0.448  0.054  0.248  1.0
  O  O15  1  0.448  0.054  0.752  1.0
  O  O16  1  0.565  0.565  0.312  1.0
  O  O17  1  0.565  0.565  0.688  1.0
  O  O18  1  0.707  0.298  1.000  1.0
  O  O19  1  0.780  0.159  0.500  1.0
[/CIF]
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The material described by MgLa3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms. In the second La site, La(2) is bonded in a 10-coordinate geometry to two equivalent O(5), four equivalent O(2), and four equivalent O(3) atoms. In the third La site, La(3) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(5), and four equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-38°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent La(2), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(3), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), one La(2), one La(3), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_La3MgTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.517
_cell_length_b   5.515
_cell_length_c   7.932
_cell_angle_alpha   90.002
_cell_angle_beta   90.001
_cell_angle_gamma   90.179
_symmetry_Int_Tables_number   1
_cell_volume   241.337
_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
  La  La0  1  0.230  0.229  1.000  1.0
  La  La1  1  0.262  0.262  0.500  1.0
  La  La2  1  0.737  0.737  0.000  1.0
  Mg  Mg3  1  0.769  0.769  0.500  1.0
  Ti  Ti4  1  0.251  0.750  0.257  1.0
  Ti  Ti5  1  0.251  0.750  0.743  1.0
  Ti  Ti6  1  0.750  0.251  0.257  1.0
  Ti  Ti7  1  0.750  0.251  0.743  1.0
  O  O8  1  0.965  0.965  0.200  1.0
  O  O9  1  0.965  0.965  0.800  1.0
  O  O10  1  0.054  0.449  0.248  1.0
  O  O11  1  0.054  0.448  0.752  1.0
  O  O12  1  0.159  0.779  0.500  1.0
  O  O13  1  0.298  0.707  1.000  1.0
  O  O14  1  0.448  0.054  0.248  1.0
  O  O15  1  0.448  0.054  0.752  1.0
  O  O16  1  0.565  0.565  0.312  1.0
  O  O17  1  0.565  0.565  0.688  1.0
  O  O18  1  0.707  0.298  1.000  1.0
  O  O19  1  0.780  0.159  0.500  1.0
[/CIF]
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