The material described by MgLa2Ti3(AgO5)2 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded in a 8-coordinate geometry to four equivalent Ag(1) and four equivalent O(1) atoms. La(1) is bonded to four equivalent O(2,3); four equivalent O(4); and four equivalent O(5) atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent La(1)O12 cuboctahedra, faces with five equivalent La(1)O12 cuboctahedra, and faces with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1); one O(4); and four equivalent O(2,3) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to two equivalent Mg(1) and four equivalent O(1) atoms to form a mixture of distorted face, corner, and edge-sharing AgMg2O4 octahedra. The corner-sharing octahedral tilt angles range from 5-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to two equivalent Mg(1), one Ti(1), and four equivalent Ag(1) atoms. In the second O site, O(2,3) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the third O site, O(4) is bonded to four equivalent La(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner and edge-sharing OLa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(5) is bonded in a linear geometry to four equivalent La(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2MgTi3(AgO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.862
_cell_length_b   3.862
_cell_length_c   16.485
_cell_angle_alpha   96.727
_cell_angle_beta   96.727
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.487
_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  0.433  0.433  0.865  1.0
  La  La1  1  0.567  0.567  0.135  1.0
  Mg  Mg2  1  0.750  0.250  0.500  1.0
  Ti  Ti3  1  0.868  0.868  0.735  1.0
  Ti  Ti4  1  0.132  0.132  0.265  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ag  Ag6  1  0.309  0.309  0.618  1.0
  Ag  Ag7  1  0.691  0.691  0.382  1.0
  O  O8  1  0.813  0.813  0.625  1.0
  O  O9  1  0.187  0.187  0.375  1.0
  O  O10  1  0.881  0.381  0.763  1.0
  O  O11  1  0.381  0.881  0.763  1.0
  O  O12  1  0.119  0.619  0.237  1.0
  O  O13  1  0.619  0.119  0.237  1.0
  O  O14  1  0.940  0.940  0.880  1.0
  O  O15  1  0.500  0.000  0.000  1.0
  O  O16  1  1.000  0.500  1.000  1.0
  O  O17  1  0.060  0.060  0.120  1.0
[/CIF]
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The material described by MgLa2Ti3(AgO5)2 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded in a 8-coordinate geometry to four equivalent Ag(1) and four equivalent O(1) atoms. La(1) is bonded to four equivalent O(2,3); four equivalent O(4); and four equivalent O(5) atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent La(1)O12 cuboctahedra, faces with five equivalent La(1)O12 cuboctahedra, and faces with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1); one O(4); and four equivalent O(2,3) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to two equivalent Mg(1) and four equivalent O(1) atoms to form a mixture of distorted face, corner, and edge-sharing AgMg2O4 octahedra. The corner-sharing octahedral tilt angles range from 5-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to two equivalent Mg(1), one Ti(1), and four equivalent Ag(1) atoms. In the second O site, O(2,3) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the third O site, O(4) is bonded to four equivalent La(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner and edge-sharing OLa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(5) is bonded in a linear geometry to four equivalent La(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2MgTi3(AgO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.862
_cell_length_b   3.862
_cell_length_c   16.485
_cell_angle_alpha   96.727
_cell_angle_beta   96.727
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.487
_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  0.433  0.433  0.865  1.0
  La  La1  1  0.567  0.567  0.135  1.0
  Mg  Mg2  1  0.750  0.250  0.500  1.0
  Ti  Ti3  1  0.868  0.868  0.735  1.0
  Ti  Ti4  1  0.132  0.132  0.265  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ag  Ag6  1  0.309  0.309  0.618  1.0
  Ag  Ag7  1  0.691  0.691  0.382  1.0
  O  O8  1  0.813  0.813  0.625  1.0
  O  O9  1  0.187  0.187  0.375  1.0
  O  O10  1  0.881  0.381  0.763  1.0
  O  O11  1  0.381  0.881  0.763  1.0
  O  O12  1  0.119  0.619  0.237  1.0
  O  O13  1  0.619  0.119  0.237  1.0
  O  O14  1  0.940  0.940  0.880  1.0
  O  O15  1  0.500  0.000  0.000  1.0
  O  O16  1  1.000  0.500  1.000  1.0
  O  O17  1  0.060  0.060  0.120  1.0
[/CIF]
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