The material structure described by Na2MgGd2Ti2O8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. In the second Na site, Na(1) is bonded in a 5-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. Gd(1) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(1) atoms. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Gd(1) and one Ti(1) atom to form distorted OGd5Ti octahedra that share corners with four equivalent O(1)Gd5Ti octahedra, corners with six equivalent O(3)Na2Gd2Ti2 octahedra, corners with six equivalent O(4)Na2Gd2Ti2 octahedra, edges with eight equivalent O(1)Gd5Ti octahedra, faces with two equivalent O(3)Na2Gd2Ti2 octahedra, and faces with two equivalent O(4)Na2Gd2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 18-53°. In the second O site, O(2) is bonded in a 8-coordinate geometry to five Na(1,1); two equivalent Mg(1); and one Ti(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Gd(1), and two equivalent Ti(1) atoms to form distorted ONa2Gd2Ti2 octahedra that share corners with two equivalent O(3)Na2Gd2Ti2 octahedra, corners with six equivalent O(1)Gd5Ti octahedra, edges with two equivalent O(3)Na2Gd2Ti2 octahedra, faces with two equivalent O(1)Gd5Ti octahedra, and faces with four equivalent O(4)Na2Gd2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 16-53°. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Gd(1), and two equivalent Ti(1) atoms to form distorted ONa2Gd2Ti2 octahedra that share corners with two equivalent O(4)Na2Gd2Ti2 octahedra, corners with six equivalent O(1)Gd5Ti octahedra, edges with two equivalent O(4)Na2Gd2Ti2 octahedra, faces with two equivalent O(1)Gd5Ti octahedra, and faces with four equivalent O(3)Na2Gd2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 5-51°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Gd2MgTi2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.912
_cell_length_b   3.912
_cell_length_c   11.995
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.542
_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  0.638  1.0
  Na  Na1  1  0.750  0.750  0.362  1.0
  Gd  Gd2  1  0.750  0.750  0.110  1.0
  Gd  Gd3  1  0.250  0.250  0.890  1.0
  Mg  Mg4  1  0.250  0.750  0.500  1.0
  Ti  Ti5  1  0.250  0.250  0.257  1.0
  Ti  Ti6  1  0.750  0.750  0.743  1.0
  O  O7  1  0.750  0.750  0.925  1.0
  O  O8  1  0.250  0.250  0.074  1.0
  O  O9  1  0.750  0.750  0.570  1.0
  O  O10  1  0.250  0.250  0.430  1.0
  O  O11  1  0.750  0.250  0.234  1.0
  O  O12  1  0.250  0.750  0.250  1.0
  O  O13  1  0.750  0.250  0.766  1.0
  O  O14  1  0.250  0.750  0.750  1.0
[/CIF]
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The material structure described by Na2MgGd2Ti2O8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. In the second Na site, Na(1) is bonded in a 5-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. Gd(1) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(1) atoms. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Gd(1) and one Ti(1) atom to form distorted OGd5Ti octahedra that share corners with four equivalent O(1)Gd5Ti octahedra, corners with six equivalent O(3)Na2Gd2Ti2 octahedra, corners with six equivalent O(4)Na2Gd2Ti2 octahedra, edges with eight equivalent O(1)Gd5Ti octahedra, faces with two equivalent O(3)Na2Gd2Ti2 octahedra, and faces with two equivalent O(4)Na2Gd2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 18-53°. In the second O site, O(2) is bonded in a 8-coordinate geometry to five Na(1,1); two equivalent Mg(1); and one Ti(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Gd(1), and two equivalent Ti(1) atoms to form distorted ONa2Gd2Ti2 octahedra that share corners with two equivalent O(3)Na2Gd2Ti2 octahedra, corners with six equivalent O(1)Gd5Ti octahedra, edges with two equivalent O(3)Na2Gd2Ti2 octahedra, faces with two equivalent O(1)Gd5Ti octahedra, and faces with four equivalent O(4)Na2Gd2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 16-53°. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Gd(1), and two equivalent Ti(1) atoms to form distorted ONa2Gd2Ti2 octahedra that share corners with two equivalent O(4)Na2Gd2Ti2 octahedra, corners with six equivalent O(1)Gd5Ti octahedra, edges with two equivalent O(4)Na2Gd2Ti2 octahedra, faces with two equivalent O(1)Gd5Ti octahedra, and faces with four equivalent O(3)Na2Gd2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 5-51°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Gd2MgTi2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.912
_cell_length_b   3.912
_cell_length_c   11.995
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.542
_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  0.638  1.0
  Na  Na1  1  0.750  0.750  0.362  1.0
  Gd  Gd2  1  0.750  0.750  0.110  1.0
  Gd  Gd3  1  0.250  0.250  0.890  1.0
  Mg  Mg4  1  0.250  0.750  0.500  1.0
  Ti  Ti5  1  0.250  0.250  0.257  1.0
  Ti  Ti6  1  0.750  0.750  0.743  1.0
  O  O7  1  0.750  0.750  0.925  1.0
  O  O8  1  0.250  0.250  0.074  1.0
  O  O9  1  0.750  0.750  0.570  1.0
  O  O10  1  0.250  0.250  0.430  1.0
  O  O11  1  0.750  0.250  0.234  1.0
  O  O12  1  0.250  0.750  0.250  1.0
  O  O13  1  0.750  0.250  0.766  1.0
  O  O14  1  0.250  0.750  0.750  1.0
[/CIF]
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