The crystal structure described by Gd2Cr2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Gd site, Gd(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form GdO12 cuboctahedra that share corners with four equivalent Gd(2)O12 cuboctahedra, faces with four equivalent Gd(2)O12 cuboctahedra, and faces with eight equivalent Cr(1)O5 square pyramids. Cr(1) is bonded to one O(2) and four equivalent O(1) atoms to form CrO5 square pyramids that share corners with five equivalent Cr(1)O5 square pyramids and faces with four equivalent Gd(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1), two equivalent Gd(2), and two equivalent Cr(1) atoms to form a mixture of distorted edge, face, and corner-sharing OGd4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to four equivalent Gd(2) and two equivalent Cr(1) atoms to form a mixture of distorted edge, face, and corner-sharing OGd4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2Cr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.917
_cell_length_b   3.917
_cell_length_c   7.149
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   109.684
_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
  Gd  Gd0  1  0.000  0.000  0.000  1.0
  Gd  Gd1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.219  1.0
  Cr  Cr3  1  0.500  0.500  0.781  1.0
  O  O4  1  0.500  0.000  0.225  1.0
  O  O5  1  0.500  0.000  0.775  1.0
  O  O6  1  0.000  0.500  0.225  1.0
  O  O7  1  0.000  0.500  0.775  1.0
  O  O8  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Gd2Cr2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Gd site, Gd(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form GdO12 cuboctahedra that share corners with four equivalent Gd(2)O12 cuboctahedra, faces with four equivalent Gd(2)O12 cuboctahedra, and faces with eight equivalent Cr(1)O5 square pyramids. Cr(1) is bonded to one O(2) and four equivalent O(1) atoms to form CrO5 square pyramids that share corners with five equivalent Cr(1)O5 square pyramids and faces with four equivalent Gd(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1), two equivalent Gd(2), and two equivalent Cr(1) atoms to form a mixture of distorted edge, face, and corner-sharing OGd4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to four equivalent Gd(2) and two equivalent Cr(1) atoms to form a mixture of distorted edge, face, and corner-sharing OGd4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2Cr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.917
_cell_length_b   3.917
_cell_length_c   7.149
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   109.684
_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
  Gd  Gd0  1  0.000  0.000  0.000  1.0
  Gd  Gd1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.219  1.0
  Cr  Cr3  1  0.500  0.500  0.781  1.0
  O  O4  1  0.500  0.000  0.225  1.0
  O  O5  1  0.500  0.000  0.775  1.0
  O  O6  1  0.000  0.500  0.225  1.0
  O  O7  1  0.000  0.500  0.775  1.0
  O  O8  1  0.500  0.500  0.500  1.0
[/CIF]
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