The material described by Nd2Cr2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(2)O12 cuboctahedra, faces with four equivalent Nd(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 Nd(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Cr(1) atoms to form a mixture of distorted corner, edge, and face-sharing ONd4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Nd(2) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Nd2Cr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.938
_cell_length_b   3.938
_cell_length_c   7.275
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.837
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.223  1.0
  Cr  Cr3  1  0.500  0.500  0.777  1.0
  O  O4  1  0.500  0.000  0.234  1.0
  O  O5  1  0.500  0.000  0.766  1.0
  O  O6  1  0.000  0.500  0.234  1.0
  O  O7  1  0.000  0.500  0.766  1.0
  O  O8  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Nd2Cr2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(2)O12 cuboctahedra, faces with four equivalent Nd(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 Nd(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Cr(1) atoms to form a mixture of distorted corner, edge, and face-sharing ONd4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Nd(2) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Nd2Cr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.938
_cell_length_b   3.938
_cell_length_c   7.275
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.837
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.223  1.0
  Cr  Cr3  1  0.500  0.500  0.777  1.0
  O  O4  1  0.500  0.000  0.234  1.0
  O  O5  1  0.500  0.000  0.766  1.0
  O  O6  1  0.000  0.500  0.234  1.0
  O  O7  1  0.000  0.500  0.766  1.0
  O  O8  1  0.500  0.500  0.500  1.0
[/CIF]
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