The material described by Y2CrFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1), one Cr(1), and one Fe(1) atom to form distorted corner-sharing OY2CrFe trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Y(1), one Cr(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Y(1), one Cr(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Y2CrFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.270
_cell_length_b   5.574
_cell_length_c   7.581
_cell_angle_alpha   90.000
_cell_angle_beta   90.072
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.669
_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
  Y  Y0  1  0.518  0.569  0.250  1.0
  Y  Y1  1  0.982  0.069  0.250  1.0
  Y  Y2  1  0.482  0.431  0.750  1.0
  Y  Y3  1  0.018  0.931  0.750  1.0
  Cr  Cr4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.000  1.000  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.390  0.962  0.249  1.0
  O  O9  1  0.110  0.462  0.251  1.0
  O  O10  1  0.610  0.038  0.751  1.0
  O  O11  1  0.890  0.538  0.749  1.0
  O  O12  1  0.806  0.805  0.056  1.0
  O  O13  1  0.694  0.305  0.444  1.0
  O  O14  1  0.194  0.195  0.944  1.0
  O  O15  1  0.306  0.695  0.556  1.0
  O  O16  1  0.191  0.198  0.556  1.0
  O  O17  1  0.309  0.698  0.944  1.0
  O  O18  1  0.809  0.802  0.444  1.0
  O  O19  1  0.691  0.302  0.056  1.0
[/CIF]
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The material described by Y2CrFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1), one Cr(1), and one Fe(1) atom to form distorted corner-sharing OY2CrFe trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Y(1), one Cr(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Y(1), one Cr(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Y2CrFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.270
_cell_length_b   5.574
_cell_length_c   7.581
_cell_angle_alpha   90.000
_cell_angle_beta   90.072
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.669
_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
  Y  Y0  1  0.518  0.569  0.250  1.0
  Y  Y1  1  0.982  0.069  0.250  1.0
  Y  Y2  1  0.482  0.431  0.750  1.0
  Y  Y3  1  0.018  0.931  0.750  1.0
  Cr  Cr4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.000  1.000  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.390  0.962  0.249  1.0
  O  O9  1  0.110  0.462  0.251  1.0
  O  O10  1  0.610  0.038  0.751  1.0
  O  O11  1  0.890  0.538  0.749  1.0
  O  O12  1  0.806  0.805  0.056  1.0
  O  O13  1  0.694  0.305  0.444  1.0
  O  O14  1  0.194  0.195  0.944  1.0
  O  O15  1  0.306  0.695  0.556  1.0
  O  O16  1  0.191  0.198  0.556  1.0
  O  O17  1  0.309  0.698  0.944  1.0
  O  O18  1  0.809  0.802  0.444  1.0
  O  O19  1  0.691  0.302  0.056  1.0
[/CIF]
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