The compound described by CaDy(NiO3)4 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(4) atoms. Dy(1) is bonded in a 4-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Ni(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 NiO6 octahedra. The corner-sharing octahedral tilt angles range from 15-33°. 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 Ni(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Dy(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Dy(1) and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ni(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Dy(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_CaDy(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.256
_cell_length_b   5.256
_cell_length_c   7.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.893
_symmetry_Int_Tables_number   1
_cell_volume   207.978
_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  0.477  0.523  0.000  1.0
  Dy  Dy1  1  0.023  0.977  0.500  1.0
  Ni  Ni2  1  0.507  0.002  0.251  1.0
  Ni  Ni3  1  0.507  0.002  0.749  1.0
  Ni  Ni4  1  0.998  0.493  0.749  1.0
  Ni  Ni5  1  0.998  0.493  0.251  1.0
  O  O6  1  0.285  0.283  0.249  1.0
  O  O7  1  0.717  0.715  0.249  1.0
  O  O8  1  0.717  0.715  0.751  1.0
  O  O9  1  0.285  0.283  0.751  1.0
  O  O10  1  0.205  0.795  0.216  1.0
  O  O11  1  0.801  0.199  0.301  1.0
  O  O12  1  0.801  0.199  0.699  1.0
  O  O13  1  0.205  0.795  0.784  1.0
  O  O14  1  0.538  0.050  0.000  1.0
  O  O15  1  0.449  0.968  0.500  1.0
  O  O16  1  0.950  0.462  0.000  1.0
  O  O17  1  0.032  0.551  0.500  1.0
[/CIF]
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The compound described by CaDy(NiO3)4 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(4) atoms. Dy(1) is bonded in a 4-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Ni(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 NiO6 octahedra. The corner-sharing octahedral tilt angles range from 15-33°. 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 Ni(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Dy(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Dy(1) and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ni(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Dy(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_CaDy(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.256
_cell_length_b   5.256
_cell_length_c   7.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.893
_symmetry_Int_Tables_number   1
_cell_volume   207.978
_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  0.477  0.523  0.000  1.0
  Dy  Dy1  1  0.023  0.977  0.500  1.0
  Ni  Ni2  1  0.507  0.002  0.251  1.0
  Ni  Ni3  1  0.507  0.002  0.749  1.0
  Ni  Ni4  1  0.998  0.493  0.749  1.0
  Ni  Ni5  1  0.998  0.493  0.251  1.0
  O  O6  1  0.285  0.283  0.249  1.0
  O  O7  1  0.717  0.715  0.249  1.0
  O  O8  1  0.717  0.715  0.751  1.0
  O  O9  1  0.285  0.283  0.751  1.0
  O  O10  1  0.205  0.795  0.216  1.0
  O  O11  1  0.801  0.199  0.301  1.0
  O  O12  1  0.801  0.199  0.699  1.0
  O  O13  1  0.205  0.795  0.784  1.0
  O  O14  1  0.538  0.050  0.000  1.0
  O  O15  1  0.449  0.968  0.500  1.0
  O  O16  1  0.950  0.462  0.000  1.0
  O  O17  1  0.032  0.551  0.500  1.0
[/CIF]
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