The material described by CaSm(FeO3)4 crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(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(1), four equivalent O(2), and four equivalent O(4) atoms to form SmO12 cuboctahedra that share corners with four equivalent Sm(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with two equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ca(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 one Ca(1), one 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 Ca(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sm(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_CaSm(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.367
_cell_length_b   5.367
_cell_length_c   7.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.924
_symmetry_Int_Tables_number   1
_cell_volume   219.969
_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
  Ca  Ca0  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  0.248  1.0
  Fe  Fe3  1  0.000  0.500  0.752  1.0
  Fe  Fe4  1  0.500  0.000  0.248  1.0
  Fe  Fe5  1  0.500  0.000  0.752  1.0
  O  O6  1  0.241  0.241  0.258  1.0
  O  O7  1  0.241  0.241  0.742  1.0
  O  O8  1  0.759  0.759  0.742  1.0
  O  O9  1  0.759  0.759  0.258  1.0
  O  O10  1  0.752  0.248  0.256  1.0
  O  O11  1  0.752  0.248  0.744  1.0
  O  O12  1  0.248  0.752  0.744  1.0
  O  O13  1  0.248  0.752  0.256  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.000  0.500  0.500  1.0
  O  O16  1  0.500  0.000  0.000  1.0
  O  O17  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by CaSm(FeO3)4 crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(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(1), four equivalent O(2), and four equivalent O(4) atoms to form SmO12 cuboctahedra that share corners with four equivalent Sm(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with two equivalent Sm(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ca(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 one Ca(1), one 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 Ca(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sm(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_CaSm(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.367
_cell_length_b   5.367
_cell_length_c   7.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.924
_symmetry_Int_Tables_number   1
_cell_volume   219.969
_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
  Ca  Ca0  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  0.248  1.0
  Fe  Fe3  1  0.000  0.500  0.752  1.0
  Fe  Fe4  1  0.500  0.000  0.248  1.0
  Fe  Fe5  1  0.500  0.000  0.752  1.0
  O  O6  1  0.241  0.241  0.258  1.0
  O  O7  1  0.241  0.241  0.742  1.0
  O  O8  1  0.759  0.759  0.742  1.0
  O  O9  1  0.759  0.759  0.258  1.0
  O  O10  1  0.752  0.248  0.256  1.0
  O  O11  1  0.752  0.248  0.744  1.0
  O  O12  1  0.248  0.752  0.744  1.0
  O  O13  1  0.248  0.752  0.256  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.000  0.500  0.500  1.0
  O  O16  1  0.500  0.000  0.000  1.0
  O  O17  1  0.500  0.000  0.500  1.0
[/CIF]
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