The material structure described by Na2MgSm2Ti3O10 crystallizes in the tetragonal I-4m2 space group. Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. Sm(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms to form SmO12 cuboctahedra that share corners with eight equivalent Sm(1)O12 cuboctahedra, faces with five equivalent Sm(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Ti site, Ti(2) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and faces with eight equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Sm(1), and two equivalent Ti(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONa2Sm2Ti2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Sm(1), and two equivalent Ti(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONa2Sm2Ti2 octahedra. The corner-sharing octahedral tilt angles are 16°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Mg(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sm(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sm(1), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_Na2Sm2MgTi3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.927
_cell_length_b   3.927
_cell_length_c   13.845
_cell_angle_alpha   98.153
_cell_angle_beta   98.153
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.149
_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  0.689  0.689  0.377  1.0
  Na  Na1  1  0.311  0.311  0.623  1.0
  Sm  Sm2  1  0.572  0.572  0.144  1.0
  Sm  Sm3  1  0.428  0.428  0.856  1.0
  Mg  Mg4  1  0.750  0.250  0.500  1.0
  Ti  Ti5  1  0.855  0.855  0.710  1.0
  Ti  Ti6  1  0.145  0.145  0.290  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.858  0.358  0.716  1.0
  O  O9  1  0.365  0.865  0.731  1.0
  O  O10  1  0.135  0.635  0.269  1.0
  O  O11  1  0.642  0.142  0.284  1.0
  O  O12  1  0.780  0.780  0.559  1.0
  O  O13  1  0.220  0.220  0.441  1.0
  O  O14  1  0.999  0.499  0.999  1.0
  O  O15  1  0.072  0.072  0.143  1.0
  O  O16  1  0.928  0.928  0.857  1.0
  O  O17  1  0.501  0.001  0.001  1.0
[/CIF]
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The material structure described by Na2MgSm2Ti3O10 crystallizes in the tetragonal I-4m2 space group. Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. Sm(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms to form SmO12 cuboctahedra that share corners with eight equivalent Sm(1)O12 cuboctahedra, faces with five equivalent Sm(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Ti site, Ti(2) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and faces with eight equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Sm(1), and two equivalent Ti(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONa2Sm2Ti2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Sm(1), and two equivalent Ti(1) atoms to form a mixture of distorted face, corner, and edge-sharing ONa2Sm2Ti2 octahedra. The corner-sharing octahedral tilt angles are 16°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Mg(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sm(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sm(1), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_Na2Sm2MgTi3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.927
_cell_length_b   3.927
_cell_length_c   13.845
_cell_angle_alpha   98.153
_cell_angle_beta   98.153
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.149
_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  0.689  0.689  0.377  1.0
  Na  Na1  1  0.311  0.311  0.623  1.0
  Sm  Sm2  1  0.572  0.572  0.144  1.0
  Sm  Sm3  1  0.428  0.428  0.856  1.0
  Mg  Mg4  1  0.750  0.250  0.500  1.0
  Ti  Ti5  1  0.855  0.855  0.710  1.0
  Ti  Ti6  1  0.145  0.145  0.290  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.858  0.358  0.716  1.0
  O  O9  1  0.365  0.865  0.731  1.0
  O  O10  1  0.135  0.635  0.269  1.0
  O  O11  1  0.642  0.142  0.284  1.0
  O  O12  1  0.780  0.780  0.559  1.0
  O  O13  1  0.220  0.220  0.441  1.0
  O  O14  1  0.999  0.499  0.999  1.0
  O  O15  1  0.072  0.072  0.143  1.0
  O  O16  1  0.928  0.928  0.857  1.0
  O  O17  1  0.501  0.001  0.001  1.0
[/CIF]
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