The material described by NaSm(FeO3)4 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent Sm(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Sm(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SmO12 cuboctahedra that share corners with four equivalent Sm(1)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, and faces with two equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one Na(1), one Sm(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sm(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Na(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_NaSm(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.380
_cell_length_b   5.380
_cell_length_c   7.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.131
_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  0.500  0.500  0.000  1.0
  Sm  Sm1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.755  1.0
  Fe  Fe3  1  0.000  0.500  0.245  1.0
  Fe  Fe4  1  0.500  0.000  0.245  1.0
  Fe  Fe5  1  0.500  0.000  0.755  1.0
  O  O6  1  0.240  0.240  0.264  1.0
  O  O7  1  0.240  0.240  0.736  1.0
  O  O8  1  0.760  0.760  0.736  1.0
  O  O9  1  0.760  0.760  0.264  1.0
  O  O10  1  0.760  0.240  0.736  1.0
  O  O11  1  0.760  0.240  0.264  1.0
  O  O12  1  0.240  0.760  0.736  1.0
  O  O13  1  0.240  0.760  0.264  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
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The material described by NaSm(FeO3)4 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent Sm(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Sm(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SmO12 cuboctahedra that share corners with four equivalent Sm(1)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, and faces with two equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one Na(1), one Sm(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sm(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Na(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_NaSm(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.380
_cell_length_b   5.380
_cell_length_c   7.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.131
_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  0.500  0.500  0.000  1.0
  Sm  Sm1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.755  1.0
  Fe  Fe3  1  0.000  0.500  0.245  1.0
  Fe  Fe4  1  0.500  0.000  0.245  1.0
  Fe  Fe5  1  0.500  0.000  0.755  1.0
  O  O6  1  0.240  0.240  0.264  1.0
  O  O7  1  0.240  0.240  0.736  1.0
  O  O8  1  0.760  0.760  0.736  1.0
  O  O9  1  0.760  0.760  0.264  1.0
  O  O10  1  0.760  0.240  0.736  1.0
  O  O11  1  0.760  0.240  0.264  1.0
  O  O12  1  0.240  0.760  0.736  1.0
  O  O13  1  0.240  0.760  0.264  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
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