The structure described by Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. In the third Sr site, Sr(3) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Sr(2), one Ca(1), and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Sr(2), one Ca(1), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Sr3Ca(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.505
_cell_length_b   5.482
_cell_length_c   7.790
_cell_angle_alpha   90.001
_cell_angle_beta   89.996
_cell_angle_gamma   90.228
_symmetry_Int_Tables_number   1
_cell_volume   235.086
_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  0.497  0.485  0.750  1.0
  Sr  Sr1  1  0.501  0.512  0.250  1.0
  Sr  Sr2  1  0.001  0.989  0.750  1.0
  Ca  Ca3  1  0.998  0.027  0.250  1.0
  Fe  Fe4  1  0.500  0.999  0.002  1.0
  Fe  Fe5  1  0.000  0.502  0.002  1.0
  Fe  Fe6  1  0.000  0.502  0.498  1.0
  Fe  Fe7  1  0.500  0.999  0.498  1.0
  O  O8  1  0.732  0.266  0.021  1.0
  O  O9  1  0.230  0.229  0.982  1.0
  O  O10  1  0.777  0.778  0.469  1.0
  O  O11  1  0.273  0.728  0.518  1.0
  O  O12  1  0.273  0.728  0.982  1.0
  O  O13  1  0.777  0.778  0.031  1.0
  O  O14  1  0.230  0.228  0.518  1.0
  O  O15  1  0.732  0.266  0.479  1.0
  O  O16  1  0.036  0.483  0.250  1.0
  O  O17  1  0.537  0.996  0.750  1.0
  O  O18  1  0.443  0.001  0.250  1.0
  O  O19  1  0.963  0.506  0.750  1.0
[/CIF]
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The structure described by Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. In the third Sr site, Sr(3) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Sr(2), one Ca(1), and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Sr(2), one Ca(1), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Sr3Ca(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.505
_cell_length_b   5.482
_cell_length_c   7.790
_cell_angle_alpha   90.001
_cell_angle_beta   89.996
_cell_angle_gamma   90.228
_symmetry_Int_Tables_number   1
_cell_volume   235.086
_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  0.497  0.485  0.750  1.0
  Sr  Sr1  1  0.501  0.512  0.250  1.0
  Sr  Sr2  1  0.001  0.989  0.750  1.0
  Ca  Ca3  1  0.998  0.027  0.250  1.0
  Fe  Fe4  1  0.500  0.999  0.002  1.0
  Fe  Fe5  1  0.000  0.502  0.002  1.0
  Fe  Fe6  1  0.000  0.502  0.498  1.0
  Fe  Fe7  1  0.500  0.999  0.498  1.0
  O  O8  1  0.732  0.266  0.021  1.0
  O  O9  1  0.230  0.229  0.982  1.0
  O  O10  1  0.777  0.778  0.469  1.0
  O  O11  1  0.273  0.728  0.518  1.0
  O  O12  1  0.273  0.728  0.982  1.0
  O  O13  1  0.777  0.778  0.031  1.0
  O  O14  1  0.230  0.228  0.518  1.0
  O  O15  1  0.732  0.266  0.479  1.0
  O  O16  1  0.036  0.483  0.250  1.0
  O  O17  1  0.537  0.996  0.750  1.0
  O  O18  1  0.443  0.001  0.250  1.0
  O  O19  1  0.963  0.506  0.750  1.0
[/CIF]
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