The structure described by Na2MgNd2Ti3O10 crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to five equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. Mg(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to five equivalent Na(1) and one Ti(1) atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Nd(1) and one Ti(2) atom. is represented by the CIF card [CIF]
data_Na2Nd2MgTi3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.915
_cell_length_b   3.915
_cell_length_c   16.011
_cell_angle_alpha   97.023
_cell_angle_beta   97.023
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.741
_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  0.716  0.716  0.432  1.0
  Na  Na1  1  0.284  0.284  0.568  1.0
  Nd  Nd2  1  0.597  0.597  0.193  1.0
  Nd  Nd3  1  0.403  0.403  0.807  1.0
  Mg  Mg4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.844  0.844  0.688  1.0
  Ti  Ti6  1  0.156  0.156  0.312  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.859  0.359  0.718  1.0
  O  O9  1  0.359  0.859  0.718  1.0
  O  O10  1  0.141  0.641  0.282  1.0
  O  O11  1  0.641  0.141  0.282  1.0
  O  O12  1  0.788  0.788  0.577  1.0
  O  O13  1  0.212  0.212  0.423  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.067  0.067  0.135  1.0
  O  O16  1  0.933  0.933  0.865  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
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The structure described by Na2MgNd2Ti3O10 crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to five equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. Mg(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Nd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to five equivalent Na(1) and one Ti(1) atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Nd(1) and one Ti(2) atom. is represented by the CIF card [CIF]
data_Na2Nd2MgTi3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.915
_cell_length_b   3.915
_cell_length_c   16.011
_cell_angle_alpha   97.023
_cell_angle_beta   97.023
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.741
_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  0.716  0.716  0.432  1.0
  Na  Na1  1  0.284  0.284  0.568  1.0
  Nd  Nd2  1  0.597  0.597  0.193  1.0
  Nd  Nd3  1  0.403  0.403  0.807  1.0
  Mg  Mg4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.844  0.844  0.688  1.0
  Ti  Ti6  1  0.156  0.156  0.312  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.859  0.359  0.718  1.0
  O  O9  1  0.359  0.859  0.718  1.0
  O  O10  1  0.141  0.641  0.282  1.0
  O  O11  1  0.641  0.141  0.282  1.0
  O  O12  1  0.788  0.788  0.577  1.0
  O  O13  1  0.212  0.212  0.423  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.067  0.067  0.135  1.0
  O  O16  1  0.933  0.933  0.865  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
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