The material described by CaDy(FeO3)4 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. Dy(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Dy(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Dy(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Dy(1) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_CaDy(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.340
_cell_length_b   5.340
_cell_length_c   7.598
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.608
_symmetry_Int_Tables_number   1
_cell_volume   216.669
_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  0.520  0.480  0.500  1.0
  Dy  Dy1  1  0.977  0.023  0.000  1.0
  Fe  Fe2  1  0.495  0.995  0.251  1.0
  Fe  Fe3  1  0.495  0.995  0.749  1.0
  Fe  Fe4  1  0.005  0.505  0.749  1.0
  Fe  Fe5  1  0.005  0.505  0.251  1.0
  O  O6  1  0.280  0.279  0.251  1.0
  O  O7  1  0.721  0.720  0.251  1.0
  O  O8  1  0.721  0.720  0.749  1.0
  O  O9  1  0.280  0.279  0.749  1.0
  O  O10  1  0.207  0.793  0.204  1.0
  O  O11  1  0.780  0.220  0.268  1.0
  O  O12  1  0.780  0.220  0.732  1.0
  O  O13  1  0.207  0.793  0.796  1.0
  O  O14  1  0.546  0.020  0.000  1.0
  O  O15  1  0.469  0.962  0.500  1.0
  O  O16  1  0.980  0.454  0.000  1.0
  O  O17  1  0.038  0.531  0.500  1.0
[/CIF]
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The material described by CaDy(FeO3)4 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. Dy(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Dy(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Dy(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Dy(1) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_CaDy(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.340
_cell_length_b   5.340
_cell_length_c   7.598
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.608
_symmetry_Int_Tables_number   1
_cell_volume   216.669
_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  0.520  0.480  0.500  1.0
  Dy  Dy1  1  0.977  0.023  0.000  1.0
  Fe  Fe2  1  0.495  0.995  0.251  1.0
  Fe  Fe3  1  0.495  0.995  0.749  1.0
  Fe  Fe4  1  0.005  0.505  0.749  1.0
  Fe  Fe5  1  0.005  0.505  0.251  1.0
  O  O6  1  0.280  0.279  0.251  1.0
  O  O7  1  0.721  0.720  0.251  1.0
  O  O8  1  0.721  0.720  0.749  1.0
  O  O9  1  0.280  0.279  0.749  1.0
  O  O10  1  0.207  0.793  0.204  1.0
  O  O11  1  0.780  0.220  0.268  1.0
  O  O12  1  0.780  0.220  0.732  1.0
  O  O13  1  0.207  0.793  0.796  1.0
  O  O14  1  0.546  0.020  0.000  1.0
  O  O15  1  0.469  0.962  0.500  1.0
  O  O16  1  0.980  0.454  0.000  1.0
  O  O17  1  0.038  0.531  0.500  1.0
[/CIF]
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