The material described by Ca2YNiO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a 5-coordinate geometry to two equivalent O(2) and three equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Y(1) atoms to form distorted OCa2Y3 trigonal bipyramids that share corners with eight equivalent O(3)Ca4Ni2 octahedra, corners with two equivalent O(1)Ca2Y3 trigonal bipyramids, and edges with two equivalent O(1)Ca2Y3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 34-67°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Ni(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Ni(1) atoms to form distorted OCa4Ni2 octahedra that share corners with two equivalent O(3)Ca4Ni2 octahedra, corners with four equivalent O(1)Ca2Y3 trigonal bipyramids, edges with two equivalent O(3)Ca4Ni2 octahedra, and faces with four equivalent O(3)Ca4Ni2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2YNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.119
_cell_length_b   9.119
_cell_length_c   9.119
_cell_angle_alpha   147.317
_cell_angle_beta   144.456
_cell_angle_gamma   49.055
_symmetry_Int_Tables_number   1
_cell_volume   237.003
_cell_formula_units_Z   2
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  0.377  0.911  0.482  1.0
  Ca  Ca1  1  0.071  0.605  0.482  1.0
  Ca  Ca2  1  0.623  0.105  0.534  1.0
  Ca  Ca3  1  0.929  0.411  0.534  1.0
  Y  Y4  1  0.712  0.732  0.944  1.0
  Y  Y5  1  0.288  0.232  0.020  1.0
  Ni  Ni6  1  0.500  0.516  0.016  1.0
  Ni  Ni7  1  0.000  0.016  0.016  1.0
  O  O8  1  0.681  0.284  0.465  1.0
  O  O9  1  0.319  0.784  0.603  1.0
  O  O10  1  0.311  0.399  0.962  1.0
  O  O11  1  0.689  0.652  0.088  1.0
  O  O12  1  0.937  0.899  0.088  1.0
  O  O13  1  0.063  0.152  0.962  1.0
  O  O14  1  0.263  0.779  0.011  1.0
  O  O15  1  0.737  0.748  0.516  1.0
  O  O16  1  0.732  0.248  0.011  1.0
  O  O17  1  0.268  0.279  0.516  1.0
[/CIF]
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The material described by Ca2YNiO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a 5-coordinate geometry to two equivalent O(2) and three equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Y(1) atoms to form distorted OCa2Y3 trigonal bipyramids that share corners with eight equivalent O(3)Ca4Ni2 octahedra, corners with two equivalent O(1)Ca2Y3 trigonal bipyramids, and edges with two equivalent O(1)Ca2Y3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 34-67°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Ni(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Ni(1) atoms to form distorted OCa4Ni2 octahedra that share corners with two equivalent O(3)Ca4Ni2 octahedra, corners with four equivalent O(1)Ca2Y3 trigonal bipyramids, edges with two equivalent O(3)Ca4Ni2 octahedra, and faces with four equivalent O(3)Ca4Ni2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2YNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.119
_cell_length_b   9.119
_cell_length_c   9.119
_cell_angle_alpha   147.317
_cell_angle_beta   144.456
_cell_angle_gamma   49.055
_symmetry_Int_Tables_number   1
_cell_volume   237.003
_cell_formula_units_Z   2
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  0.377  0.911  0.482  1.0
  Ca  Ca1  1  0.071  0.605  0.482  1.0
  Ca  Ca2  1  0.623  0.105  0.534  1.0
  Ca  Ca3  1  0.929  0.411  0.534  1.0
  Y  Y4  1  0.712  0.732  0.944  1.0
  Y  Y5  1  0.288  0.232  0.020  1.0
  Ni  Ni6  1  0.500  0.516  0.016  1.0
  Ni  Ni7  1  0.000  0.016  0.016  1.0
  O  O8  1  0.681  0.284  0.465  1.0
  O  O9  1  0.319  0.784  0.603  1.0
  O  O10  1  0.311  0.399  0.962  1.0
  O  O11  1  0.689  0.652  0.088  1.0
  O  O12  1  0.937  0.899  0.088  1.0
  O  O13  1  0.063  0.152  0.962  1.0
  O  O14  1  0.263  0.779  0.011  1.0
  O  O15  1  0.737  0.748  0.516  1.0
  O  O16  1  0.732  0.248  0.011  1.0
  O  O17  1  0.268  0.279  0.516  1.0
[/CIF]
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