The compound described by Sr4Ca(FeO2)5 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Fe site, Fe(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(2) and two equivalent Fe(3) atoms to form a mixture of edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Fe(2), and one Fe(3) atom to form OSr4Fe2 octahedra that share corners with four equivalent O(2)Sr4Fe2 octahedra, corners with five equivalent O(3)Sr2Ca2Fe2 octahedra, corners with five equivalent O(1)Sr4Fe2 octahedra,  an edgeedge with one O(3)Sr2Ca2Fe2 octahedra,  an edgeedge with one O(1)Sr4Fe2 octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra,  a faceface with one O(3)Sr2Ca2Fe2 octahedra,  a faceface with one O(1)Sr4Fe2 octahedra, and faces with two equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Ca(1), one Fe(1), and one Fe(2) atom to form OSr2Ca2Fe2 octahedra that share corners with five equivalent O(2)Sr4Fe2 octahedra, corners with nine equivalent O(3)Sr2Ca2Fe2 octahedra,  an edgeedge with one O(2)Sr4Fe2 octahedra, edges with three equivalent O(3)Sr2Ca2Fe2 octahedra,  a faceface with one O(2)Sr4Fe2 octahedra, and faces with three equivalent O(3)Sr2Ca2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF card [CIF]
data_Sr4Ca(FeO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.429
_cell_length_b   5.729
_cell_length_c   14.606
_cell_angle_alpha   101.310
_cell_angle_beta   90.002
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   281.382
_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  1.000  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.000  0.599  0.198  1.0
  Fe  Fe3  1  1.000  0.401  0.801  1.0
  Fe  Fe4  1  0.000  0.200  0.399  1.0
  Fe  Fe5  1  1.000  0.800  0.601  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.000  0.399  0.299  1.0
  O  O9  1  0.000  0.601  0.701  1.0
  O  O10  1  1.000  0.900  0.299  1.0
  O  O11  1  0.000  0.100  0.701  1.0
  O  O12  1  1.000  0.794  0.097  1.0
  O  O13  1  1.000  0.206  0.903  1.0
  O  O14  1  0.000  0.304  0.097  1.0
  O  O15  1  1.000  0.696  0.903  1.0
  Sr  Sr16  1  0.500  0.901  0.801  1.0
  Sr  Sr17  1  0.500  0.099  0.199  1.0
  Sr  Sr18  1  0.500  0.300  0.600  1.0
  Sr  Sr19  1  0.500  0.700  0.400  1.0
[/CIF]
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The compound described by Sr4Ca(FeO2)5 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Fe site, Fe(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(2) and two equivalent Fe(3) atoms to form a mixture of edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Fe(2), and one Fe(3) atom to form OSr4Fe2 octahedra that share corners with four equivalent O(2)Sr4Fe2 octahedra, corners with five equivalent O(3)Sr2Ca2Fe2 octahedra, corners with five equivalent O(1)Sr4Fe2 octahedra,  an edgeedge with one O(3)Sr2Ca2Fe2 octahedra,  an edgeedge with one O(1)Sr4Fe2 octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra,  a faceface with one O(3)Sr2Ca2Fe2 octahedra,  a faceface with one O(1)Sr4Fe2 octahedra, and faces with two equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Ca(1), one Fe(1), and one Fe(2) atom to form OSr2Ca2Fe2 octahedra that share corners with five equivalent O(2)Sr4Fe2 octahedra, corners with nine equivalent O(3)Sr2Ca2Fe2 octahedra,  an edgeedge with one O(2)Sr4Fe2 octahedra, edges with three equivalent O(3)Sr2Ca2Fe2 octahedra,  a faceface with one O(2)Sr4Fe2 octahedra, and faces with three equivalent O(3)Sr2Ca2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF card [CIF]
data_Sr4Ca(FeO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.429
_cell_length_b   5.729
_cell_length_c   14.606
_cell_angle_alpha   101.310
_cell_angle_beta   90.002
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   281.382
_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  1.000  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.000  0.599  0.198  1.0
  Fe  Fe3  1  1.000  0.401  0.801  1.0
  Fe  Fe4  1  0.000  0.200  0.399  1.0
  Fe  Fe5  1  1.000  0.800  0.601  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.000  0.399  0.299  1.0
  O  O9  1  0.000  0.601  0.701  1.0
  O  O10  1  1.000  0.900  0.299  1.0
  O  O11  1  0.000  0.100  0.701  1.0
  O  O12  1  1.000  0.794  0.097  1.0
  O  O13  1  1.000  0.206  0.903  1.0
  O  O14  1  0.000  0.304  0.097  1.0
  O  O15  1  1.000  0.696  0.903  1.0
  Sr  Sr16  1  0.500  0.901  0.801  1.0
  Sr  Sr17  1  0.500  0.099  0.199  1.0
  Sr  Sr18  1  0.500  0.300  0.600  1.0
  Sr  Sr19  1  0.500  0.700  0.400  1.0
[/CIF]
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