The compound described by Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(1), and two equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(4) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(6), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 14-23°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 11-19°. In the third Fe site, Fe(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(4), one O(6), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 11-22°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(2), one Ca(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Fe(1), and one Fe(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(2), one Ca(1), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) 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(4) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the eighth O site, O(8) 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(4) atom. In the ninth O site, O(9) 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(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(1), and one Fe(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Sr3Ca(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.523
_cell_length_b   7.875
_cell_length_c   5.527
_cell_angle_alpha   90.437
_cell_angle_beta   90.125
_cell_angle_gamma   90.064
_symmetry_Int_Tables_number   1
_cell_volume   240.410
_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  0.481  0.751  0.498  1.0
  Sr  Sr1  1  0.515  0.250  0.499  1.0
  Sr  Sr2  1  0.987  0.750  0.006  1.0
  Ca  Ca3  1  0.031  0.251  0.992  1.0
  Fe  Fe4  1  0.998  0.497  0.500  1.0
  Fe  Fe5  1  0.503  0.002  0.001  1.0
  Fe  Fe6  1  0.999  0.003  0.501  1.0
  Fe  Fe7  1  0.503  0.499  0.999  1.0
  O  O8  1  0.481  0.247  0.034  1.0
  O  O9  1  0.997  0.738  0.548  1.0
  O  O10  1  0.001  0.261  0.427  1.0
  O  O11  1  0.505  0.754  0.965  1.0
  O  O12  1  0.262  0.023  0.725  1.0
  O  O13  1  0.266  0.475  0.720  1.0
  O  O14  1  0.220  0.981  0.237  1.0
  O  O15  1  0.220  0.523  0.232  1.0
  O  O16  1  0.788  0.461  0.774  1.0
  O  O17  1  0.785  0.033  0.774  1.0
  O  O18  1  0.728  0.522  0.286  1.0
  O  O19  1  0.730  0.980  0.283  1.0
[/CIF]
.
The compound described by Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(1), and two equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(4) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(6), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 14-23°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 11-19°. In the third Fe site, Fe(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(4), one O(6), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 11-22°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(2), one Ca(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Fe(1), and one Fe(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(2), one Ca(1), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) 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(4) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the eighth O site, O(8) 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(4) atom. In the ninth O site, O(9) 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(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(1), and one Fe(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Sr3Ca(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.523
_cell_length_b   7.875
_cell_length_c   5.527
_cell_angle_alpha   90.437
_cell_angle_beta   90.125
_cell_angle_gamma   90.064
_symmetry_Int_Tables_number   1
_cell_volume   240.410
_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  0.481  0.751  0.498  1.0
  Sr  Sr1  1  0.515  0.250  0.499  1.0
  Sr  Sr2  1  0.987  0.750  0.006  1.0
  Ca  Ca3  1  0.031  0.251  0.992  1.0
  Fe  Fe4  1  0.998  0.497  0.500  1.0
  Fe  Fe5  1  0.503  0.002  0.001  1.0
  Fe  Fe6  1  0.999  0.003  0.501  1.0
  Fe  Fe7  1  0.503  0.499  0.999  1.0
  O  O8  1  0.481  0.247  0.034  1.0
  O  O9  1  0.997  0.738  0.548  1.0
  O  O10  1  0.001  0.261  0.427  1.0
  O  O11  1  0.505  0.754  0.965  1.0
  O  O12  1  0.262  0.023  0.725  1.0
  O  O13  1  0.266  0.475  0.720  1.0
  O  O14  1  0.220  0.981  0.237  1.0
  O  O15  1  0.220  0.523  0.232  1.0
  O  O16  1  0.788  0.461  0.774  1.0
  O  O17  1  0.785  0.033  0.774  1.0
  O  O18  1  0.728  0.522  0.286  1.0
  O  O19  1  0.730  0.980  0.283  1.0
[/CIF]
.