The material structure described by Sr3Ca(FeO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Ca(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(3)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 Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Fe(1) atoms to form distorted OSr3CaFe2 octahedra that share corners with four equivalent O(2)Sr4Fe2 octahedra, corners with fourteen equivalent O(1)Sr3CaFe2 octahedra, edges with four equivalent O(1)Sr3CaFe2 octahedra, faces with two equivalent O(2)Sr4Fe2 octahedra, and faces with four equivalent O(1)Sr3CaFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(2)Sr4Fe2 octahedra, corners with sixteen equivalent O(1)Sr3CaFe2 octahedra, edges with four equivalent O(2)Sr4Fe2 octahedra, and faces with eight equivalent O(1)Sr3CaFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(3), two equivalent Ca(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Sr3Ca(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.508
_cell_length_b   5.508
_cell_length_c   7.788
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   236.283
_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
  Sr  Sr0  1  0.500  0.000  0.250  1.0
  Sr  Sr1  1  0.000  0.500  0.250  1.0
  Sr  Sr2  1  0.000  0.500  0.750  1.0
  Ca  Ca3  1  0.500  0.000  0.750  1.0
  Fe  Fe4  1  0.000  0.000  0.999  1.0
  Fe  Fe5  1  0.500  0.500  0.999  1.0
  Fe  Fe6  1  0.000  0.000  0.501  1.0
  Fe  Fe7  1  0.500  0.500  0.501  1.0
  O  O8  1  0.253  0.247  0.997  1.0
  O  O9  1  0.747  0.753  0.997  1.0
  O  O10  1  0.253  0.247  0.503  1.0
  O  O11  1  0.747  0.753  0.503  1.0
  O  O12  1  1.000  0.000  0.250  1.0
  O  O13  1  0.500  0.500  0.250  1.0
  O  O14  1  0.000  0.000  0.750  1.0
  O  O15  1  0.500  0.500  0.750  1.0
  O  O16  1  0.253  0.753  0.997  1.0
  O  O17  1  0.747  0.247  0.997  1.0
  O  O18  1  0.253  0.753  0.503  1.0
  O  O19  1  0.747  0.247  0.503  1.0
[/CIF]
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The material structure described by Sr3Ca(FeO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Ca(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(3)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 Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Fe(1) atoms to form distorted OSr3CaFe2 octahedra that share corners with four equivalent O(2)Sr4Fe2 octahedra, corners with fourteen equivalent O(1)Sr3CaFe2 octahedra, edges with four equivalent O(1)Sr3CaFe2 octahedra, faces with two equivalent O(2)Sr4Fe2 octahedra, and faces with four equivalent O(1)Sr3CaFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(2)Sr4Fe2 octahedra, corners with sixteen equivalent O(1)Sr3CaFe2 octahedra, edges with four equivalent O(2)Sr4Fe2 octahedra, and faces with eight equivalent O(1)Sr3CaFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(3), two equivalent Ca(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Sr3Ca(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.508
_cell_length_b   5.508
_cell_length_c   7.788
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   236.283
_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
  Sr  Sr0  1  0.500  0.000  0.250  1.0
  Sr  Sr1  1  0.000  0.500  0.250  1.0
  Sr  Sr2  1  0.000  0.500  0.750  1.0
  Ca  Ca3  1  0.500  0.000  0.750  1.0
  Fe  Fe4  1  0.000  0.000  0.999  1.0
  Fe  Fe5  1  0.500  0.500  0.999  1.0
  Fe  Fe6  1  0.000  0.000  0.501  1.0
  Fe  Fe7  1  0.500  0.500  0.501  1.0
  O  O8  1  0.253  0.247  0.997  1.0
  O  O9  1  0.747  0.753  0.997  1.0
  O  O10  1  0.253  0.247  0.503  1.0
  O  O11  1  0.747  0.753  0.503  1.0
  O  O12  1  1.000  0.000  0.250  1.0
  O  O13  1  0.500  0.500  0.250  1.0
  O  O14  1  0.000  0.000  0.750  1.0
  O  O15  1  0.500  0.500  0.750  1.0
  O  O16  1  0.253  0.753  0.997  1.0
  O  O17  1  0.747  0.247  0.997  1.0
  O  O18  1  0.253  0.753  0.503  1.0
  O  O19  1  0.747  0.247  0.503  1.0
[/CIF]
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