The crystal structure described by Ca2YFeO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form YO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form distorted corner-sharing OCa2Y2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Y(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2YFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.905
_cell_length_b   8.905
_cell_length_c   8.905
_cell_angle_alpha   143.786
_cell_angle_beta   142.600
_cell_angle_gamma   53.042
_symmetry_Int_Tables_number   1
_cell_volume   251.847
_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  0.372  0.891  0.460  1.0
  Ca  Ca1  1  0.070  0.588  0.460  1.0
  Ca  Ca2  1  0.628  0.088  0.519  1.0
  Ca  Ca3  1  0.930  0.391  0.519  1.0
  Y  Y4  1  0.705  0.706  0.911  1.0
  Y  Y5  1  0.295  0.206  0.001  1.0
  Fe  Fe6  1  0.500  0.513  0.013  1.0
  Fe  Fe7  1  0.000  0.013  0.013  1.0
  O  O8  1  0.666  0.309  0.475  1.0
  O  O9  1  0.334  0.809  0.642  1.0
  O  O10  1  0.290  0.426  0.974  1.0
  O  O11  1  0.710  0.685  0.136  1.0
  O  O12  1  0.951  0.926  0.136  1.0
  O  O13  1  0.049  0.185  0.974  1.0
  O  O14  1  0.262  0.782  0.008  1.0
  O  O15  1  0.738  0.746  0.520  1.0
  O  O16  1  0.726  0.246  0.008  1.0
  O  O17  1  0.274  0.282  0.520  1.0
[/CIF]
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The crystal structure described by Ca2YFeO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form YO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form distorted corner-sharing OCa2Y2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Y(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2YFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.905
_cell_length_b   8.905
_cell_length_c   8.905
_cell_angle_alpha   143.786
_cell_angle_beta   142.600
_cell_angle_gamma   53.042
_symmetry_Int_Tables_number   1
_cell_volume   251.847
_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  0.372  0.891  0.460  1.0
  Ca  Ca1  1  0.070  0.588  0.460  1.0
  Ca  Ca2  1  0.628  0.088  0.519  1.0
  Ca  Ca3  1  0.930  0.391  0.519  1.0
  Y  Y4  1  0.705  0.706  0.911  1.0
  Y  Y5  1  0.295  0.206  0.001  1.0
  Fe  Fe6  1  0.500  0.513  0.013  1.0
  Fe  Fe7  1  0.000  0.013  0.013  1.0
  O  O8  1  0.666  0.309  0.475  1.0
  O  O9  1  0.334  0.809  0.642  1.0
  O  O10  1  0.290  0.426  0.974  1.0
  O  O11  1  0.710  0.685  0.136  1.0
  O  O12  1  0.951  0.926  0.136  1.0
  O  O13  1  0.049  0.185  0.974  1.0
  O  O14  1  0.262  0.782  0.008  1.0
  O  O15  1  0.738  0.746  0.520  1.0
  O  O16  1  0.726  0.246  0.008  1.0
  O  O17  1  0.274  0.282  0.520  1.0
[/CIF]
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