The material structure described by NaSmTiO4 crystallizes in the tetragonal P4/nmm 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. Sm(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Sm(1) and one Ti(1) atom. 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 7°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaSmTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.743
_cell_length_b   3.743
_cell_length_c   13.015
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.361
_cell_formula_units_Z   2
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  0.500  0.000  0.583  1.0
  Na  Na1  1  0.000  0.500  0.417  1.0
  Sm  Sm2  1  0.000  0.500  0.107  1.0
  Sm  Sm3  1  0.500  0.000  0.893  1.0
  Ti  Ti4  1  0.500  0.000  0.268  1.0
  Ti  Ti5  1  0.000  0.500  0.732  1.0
  O  O6  1  0.000  0.500  0.932  1.0
  O  O7  1  0.500  0.000  0.068  1.0
  O  O8  1  0.000  0.500  0.596  1.0
  O  O9  1  0.500  0.000  0.404  1.0
  O  O10  1  0.000  0.000  0.230  1.0
  O  O11  1  0.500  0.500  0.230  1.0
  O  O12  1  0.000  0.000  0.770  1.0
  O  O13  1  0.500  0.500  0.770  1.0
[/CIF]
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The material structure described by NaSmTiO4 crystallizes in the tetragonal P4/nmm 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. Sm(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Sm(1) and one Ti(1) atom. 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 7°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaSmTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.743
_cell_length_b   3.743
_cell_length_c   13.015
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.361
_cell_formula_units_Z   2
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  0.500  0.000  0.583  1.0
  Na  Na1  1  0.000  0.500  0.417  1.0
  Sm  Sm2  1  0.000  0.500  0.107  1.0
  Sm  Sm3  1  0.500  0.000  0.893  1.0
  Ti  Ti4  1  0.500  0.000  0.268  1.0
  Ti  Ti5  1  0.000  0.500  0.732  1.0
  O  O6  1  0.000  0.500  0.932  1.0
  O  O7  1  0.500  0.000  0.068  1.0
  O  O8  1  0.000  0.500  0.596  1.0
  O  O9  1  0.500  0.000  0.404  1.0
  O  O10  1  0.000  0.000  0.230  1.0
  O  O11  1  0.500  0.500  0.230  1.0
  O  O12  1  0.000  0.000  0.770  1.0
  O  O13  1  0.500  0.500  0.770  1.0
[/CIF]
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