The material described by Sr2MgLa2Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(9) atoms. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), two equivalent O(11), and two equivalent O(12) atoms. Mg(1) is bonded to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(8) atom to form MgO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(9) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), two equivalent O(11), and two equivalent O(12) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one La(1), one La(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one La(1), one La(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one La(1), one La(2), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one La(1), one La(2), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Sr(1), two equivalent La(1), one Ti(1), and one Ti(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to two equivalent Sr(1), one Mg(1), two equivalent La(1), and one Ti(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Sr(2), two equivalent La(2), one Ti(1), and one Ti(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Sr(2), one Mg(1), two equivalent La(2), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2La2MgTi3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.592
_cell_length_b   5.611
_cell_length_c   7.883
_cell_angle_alpha   89.963
_cell_angle_beta   89.956
_cell_angle_gamma   89.942
_symmetry_Int_Tables_number   1
_cell_volume   247.324
_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
  Sr  Sr0  1  0.492  0.501  0.245  1.0
  Sr  Sr1  1  0.007  0.004  0.755  1.0
  La  La2  1  0.981  0.987  0.237  1.0
  La  La3  1  0.511  0.496  0.763  1.0
  Mg  Mg4  1  0.498  1.000  0.999  1.0
  Ti  Ti5  1  0.998  0.499  0.501  1.0
  Ti  Ti6  1  0.495  0.000  0.498  1.0
  Ti  Ti7  1  0.001  0.499  0.000  1.0
  O  O8  1  0.226  0.760  0.036  1.0
  O  O9  1  0.749  0.745  0.464  1.0
  O  O10  1  0.757  0.251  0.537  1.0
  O  O11  1  0.261  0.276  0.965  1.0
  O  O12  1  0.763  0.254  0.968  1.0
  O  O13  1  0.267  0.269  0.537  1.0
  O  O14  1  0.231  0.766  0.462  1.0
  O  O15  1  0.751  0.738  0.032  1.0
  O  O16  1  0.002  0.424  0.255  1.0
  O  O17  1  0.511  0.054  0.261  1.0
  O  O18  1  0.997  0.557  0.746  1.0
  O  O19  1  0.500  0.921  0.739  1.0
[/CIF]
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The material described by Sr2MgLa2Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(9) atoms. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), two equivalent O(11), and two equivalent O(12) atoms. Mg(1) is bonded to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(8) atom to form MgO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(9) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), two equivalent O(11), and two equivalent O(12) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one La(1), one La(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one La(1), one La(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one La(1), one La(2), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Mg(1), one La(1), one La(2), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Sr(1), two equivalent La(1), one Ti(1), and one Ti(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to two equivalent Sr(1), one Mg(1), two equivalent La(1), and one Ti(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Sr(2), two equivalent La(2), one Ti(1), and one Ti(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Sr(2), one Mg(1), two equivalent La(2), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2La2MgTi3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.592
_cell_length_b   5.611
_cell_length_c   7.883
_cell_angle_alpha   89.963
_cell_angle_beta   89.956
_cell_angle_gamma   89.942
_symmetry_Int_Tables_number   1
_cell_volume   247.324
_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
  Sr  Sr0  1  0.492  0.501  0.245  1.0
  Sr  Sr1  1  0.007  0.004  0.755  1.0
  La  La2  1  0.981  0.987  0.237  1.0
  La  La3  1  0.511  0.496  0.763  1.0
  Mg  Mg4  1  0.498  1.000  0.999  1.0
  Ti  Ti5  1  0.998  0.499  0.501  1.0
  Ti  Ti6  1  0.495  0.000  0.498  1.0
  Ti  Ti7  1  0.001  0.499  0.000  1.0
  O  O8  1  0.226  0.760  0.036  1.0
  O  O9  1  0.749  0.745  0.464  1.0
  O  O10  1  0.757  0.251  0.537  1.0
  O  O11  1  0.261  0.276  0.965  1.0
  O  O12  1  0.763  0.254  0.968  1.0
  O  O13  1  0.267  0.269  0.537  1.0
  O  O14  1  0.231  0.766  0.462  1.0
  O  O15  1  0.751  0.738  0.032  1.0
  O  O16  1  0.002  0.424  0.255  1.0
  O  O17  1  0.511  0.054  0.261  1.0
  O  O18  1  0.997  0.557  0.746  1.0
  O  O19  1  0.500  0.921  0.739  1.0
[/CIF]
.