The material described by Sr4Ca(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/m space group. Sr(1) is bonded to one O(1), two equivalent O(2), two equivalent O(5), three equivalent O(3), and four equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with three equivalent Ca(1)O12 cuboctahedra, corners with nine equivalent Sr(1)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with six equivalent Fe(2)O6 octahedra. Ca(1) is bonded to four equivalent O(3) and eight equivalent O(5) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with five equivalent Fe(2)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(3)Sr3CaFe2 octahedra, corners with eight equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent O(3)Sr3CaFe2 octahedra, and faces with eight equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(3)Sr3CaFe2 octahedra, corners with four equivalent O(1)Sr4Fe2 octahedra, corners with eight equivalent O(4)Sr4Fe2 octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra, edges with two equivalent O(4)Sr4Fe2 octahedra, faces with two equivalent O(4)Sr4Fe2 octahedra, and faces with four equivalent O(3)Sr3CaFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded to three equivalent Sr(1), one Ca(1), and two equivalent Fe(2) atoms to form distorted OSr3CaFe2 octahedra that share  a cornercorner with one O(1)Sr4Fe2 octahedra, corners with two equivalent O(2)Sr4Fe2 octahedra, corners with five equivalent O(3)Sr3CaFe2 octahedra, corners with eight equivalent O(4)Sr4Fe2 octahedra,  an edgeedge with one O(1)Sr4Fe2 octahedra, edges with three equivalent O(3)Sr3CaFe2 octahedra, faces with two equivalent O(2)Sr4Fe2 octahedra, and faces with two equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Fe(1), and one Fe(2) atom to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(2)Sr4Fe2 octahedra, corners with five equivalent O(4)Sr4Fe2 octahedra, corners with eight equivalent O(3)Sr3CaFe2 octahedra,  an edgeedge with one O(2)Sr4Fe2 octahedra, edges with two equivalent O(4)Sr4Fe2 octahedra,  a faceface with one O(2)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr3CaFe2 octahedra, faces with two equivalent O(1)Sr4Fe2 octahedra, and faces with two equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Sr4Ca(FeO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.904
_cell_length_b   8.716
_cell_length_c   8.722
_cell_angle_alpha   89.960
_cell_angle_beta   89.993
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   296.832
_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  1.000  0.000  1.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.099  0.298  1.0
  Fe  Fe3  1  0.500  0.702  0.099  1.0
  Fe  Fe4  1  0.500  0.298  0.901  1.0
  Fe  Fe5  1  0.500  0.901  0.702  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.500  0.000  0.500  1.0
  O  O9  1  1.000  0.098  0.295  1.0
  O  O10  1  1.000  0.705  0.098  1.0
  O  O11  1  0.000  0.295  0.902  1.0
  O  O12  1  0.000  0.902  0.705  1.0
  O  O13  1  0.500  0.701  0.602  1.0
  O  O14  1  0.500  0.299  0.398  1.0
  O  O15  1  0.500  0.602  0.299  1.0
  O  O16  1  0.500  0.398  0.701  1.0
  O  O17  1  0.500  0.902  0.196  1.0
  O  O18  1  0.500  0.098  0.804  1.0
  O  O19  1  0.500  0.196  0.098  1.0
  O  O20  1  0.500  0.804  0.902  1.0
  Sr  Sr21  1  1.000  0.601  0.800  1.0
  Sr  Sr22  1  0.000  0.200  0.601  1.0
  Sr  Sr23  1  1.000  0.800  0.400  1.0
  Sr  Sr24  1  1.000  0.399  0.200  1.0
[/CIF]
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The material described by Sr4Ca(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/m space group. Sr(1) is bonded to one O(1), two equivalent O(2), two equivalent O(5), three equivalent O(3), and four equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with three equivalent Ca(1)O12 cuboctahedra, corners with nine equivalent Sr(1)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with six equivalent Fe(2)O6 octahedra. Ca(1) is bonded to four equivalent O(3) and eight equivalent O(5) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with five equivalent Fe(2)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(3)Sr3CaFe2 octahedra, corners with eight equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent O(3)Sr3CaFe2 octahedra, and faces with eight equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(3)Sr3CaFe2 octahedra, corners with four equivalent O(1)Sr4Fe2 octahedra, corners with eight equivalent O(4)Sr4Fe2 octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra, edges with two equivalent O(4)Sr4Fe2 octahedra, faces with two equivalent O(4)Sr4Fe2 octahedra, and faces with four equivalent O(3)Sr3CaFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded to three equivalent Sr(1), one Ca(1), and two equivalent Fe(2) atoms to form distorted OSr3CaFe2 octahedra that share  a cornercorner with one O(1)Sr4Fe2 octahedra, corners with two equivalent O(2)Sr4Fe2 octahedra, corners with five equivalent O(3)Sr3CaFe2 octahedra, corners with eight equivalent O(4)Sr4Fe2 octahedra,  an edgeedge with one O(1)Sr4Fe2 octahedra, edges with three equivalent O(3)Sr3CaFe2 octahedra, faces with two equivalent O(2)Sr4Fe2 octahedra, and faces with two equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Fe(1), and one Fe(2) atom to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(2)Sr4Fe2 octahedra, corners with five equivalent O(4)Sr4Fe2 octahedra, corners with eight equivalent O(3)Sr3CaFe2 octahedra,  an edgeedge with one O(2)Sr4Fe2 octahedra, edges with two equivalent O(4)Sr4Fe2 octahedra,  a faceface with one O(2)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr3CaFe2 octahedra, faces with two equivalent O(1)Sr4Fe2 octahedra, and faces with two equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Sr4Ca(FeO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.904
_cell_length_b   8.716
_cell_length_c   8.722
_cell_angle_alpha   89.960
_cell_angle_beta   89.993
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   296.832
_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  1.000  0.000  1.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.099  0.298  1.0
  Fe  Fe3  1  0.500  0.702  0.099  1.0
  Fe  Fe4  1  0.500  0.298  0.901  1.0
  Fe  Fe5  1  0.500  0.901  0.702  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.500  0.000  0.500  1.0
  O  O9  1  1.000  0.098  0.295  1.0
  O  O10  1  1.000  0.705  0.098  1.0
  O  O11  1  0.000  0.295  0.902  1.0
  O  O12  1  0.000  0.902  0.705  1.0
  O  O13  1  0.500  0.701  0.602  1.0
  O  O14  1  0.500  0.299  0.398  1.0
  O  O15  1  0.500  0.602  0.299  1.0
  O  O16  1  0.500  0.398  0.701  1.0
  O  O17  1  0.500  0.902  0.196  1.0
  O  O18  1  0.500  0.098  0.804  1.0
  O  O19  1  0.500  0.196  0.098  1.0
  O  O20  1  0.500  0.804  0.902  1.0
  Sr  Sr21  1  1.000  0.601  0.800  1.0
  Sr  Sr22  1  0.000  0.200  0.601  1.0
  Sr  Sr23  1  1.000  0.800  0.400  1.0
  Sr  Sr24  1  1.000  0.399  0.200  1.0
[/CIF]
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