The structure described by Ca2YCrO5 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 to two equivalent O(1) and two equivalent O(2) atoms to form distorted YO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. 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 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Ca2YCrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.915
_cell_length_b   8.915
_cell_length_c   8.915
_cell_angle_alpha   144.341
_cell_angle_beta   142.824
_cell_angle_gamma   52.463
_symmetry_Int_Tables_number   1
_cell_volume   248.125
_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  0.376  0.903  0.474  1.0
  Ca  Ca1  1  0.071  0.598  0.474  1.0
  Ca  Ca2  1  0.624  0.098  0.527  1.0
  Ca  Ca3  1  0.929  0.403  0.527  1.0
  Y  Y4  1  0.705  0.710  0.915  1.0
  Y  Y5  1  0.295  0.210  0.005  1.0
  Cr  Cr6  1  0.500  0.516  0.016  1.0
  Cr  Cr7  1  0.000  0.016  0.016  1.0
  O  O8  1  0.670  0.303  0.474  1.0
  O  O9  1  0.330  0.803  0.633  1.0
  O  O10  1  0.297  0.412  0.962  1.0
  O  O11  1  0.703  0.665  0.115  1.0
  O  O12  1  0.950  0.912  0.115  1.0
  O  O13  1  0.050  0.165  0.962  1.0
  O  O14  1  0.262  0.779  0.003  1.0
  O  O15  1  0.738  0.742  0.518  1.0
  O  O16  1  0.724  0.242  0.003  1.0
  O  O17  1  0.276  0.279  0.518  1.0
[/CIF]
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The structure described by Ca2YCrO5 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 to two equivalent O(1) and two equivalent O(2) atoms to form distorted YO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. 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 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Ca2YCrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.915
_cell_length_b   8.915
_cell_length_c   8.915
_cell_angle_alpha   144.341
_cell_angle_beta   142.824
_cell_angle_gamma   52.463
_symmetry_Int_Tables_number   1
_cell_volume   248.125
_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  0.376  0.903  0.474  1.0
  Ca  Ca1  1  0.071  0.598  0.474  1.0
  Ca  Ca2  1  0.624  0.098  0.527  1.0
  Ca  Ca3  1  0.929  0.403  0.527  1.0
  Y  Y4  1  0.705  0.710  0.915  1.0
  Y  Y5  1  0.295  0.210  0.005  1.0
  Cr  Cr6  1  0.500  0.516  0.016  1.0
  Cr  Cr7  1  0.000  0.016  0.016  1.0
  O  O8  1  0.670  0.303  0.474  1.0
  O  O9  1  0.330  0.803  0.633  1.0
  O  O10  1  0.297  0.412  0.962  1.0
  O  O11  1  0.703  0.665  0.115  1.0
  O  O12  1  0.950  0.912  0.115  1.0
  O  O13  1  0.050  0.165  0.962  1.0
  O  O14  1  0.262  0.779  0.003  1.0
  O  O15  1  0.738  0.742  0.518  1.0
  O  O16  1  0.724  0.242  0.003  1.0
  O  O17  1  0.276  0.279  0.518  1.0
[/CIF]
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