The material described by Er2Sc2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Er site, Er(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form ErO12 cuboctahedra that share corners with four equivalent Er(2)O12 cuboctahedra, faces with four equivalent Er(2)O12 cuboctahedra, and faces with eight equivalent Sc(1)O5 square pyramids. Sc(1) is bonded to one O(2) and four equivalent O(1) atoms to form ScO5 square pyramids that share corners with five equivalent Sc(1)O5 square pyramids and faces with four equivalent Er(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Er(1), two equivalent Er(2), and two equivalent Sc(1) atoms to form a mixture of distorted face, corner, and edge-sharing OEr4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Er(2) and two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_Er2Sc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.047
_cell_length_b   4.047
_cell_length_c   7.369
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.671
_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
  Er  Er0  1  0.000  0.000  0.000  1.0
  Er  Er1  1  0.000  0.000  0.500  1.0
  Sc  Sc2  1  0.500  0.500  0.228  1.0
  Sc  Sc3  1  0.500  0.500  0.772  1.0
  O  O4  1  0.500  0.000  0.231  1.0
  O  O5  1  0.500  0.000  0.769  1.0
  O  O6  1  0.000  0.500  0.231  1.0
  O  O7  1  0.000  0.500  0.769  1.0
  O  O8  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Er2Sc2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Er site, Er(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form ErO12 cuboctahedra that share corners with four equivalent Er(2)O12 cuboctahedra, faces with four equivalent Er(2)O12 cuboctahedra, and faces with eight equivalent Sc(1)O5 square pyramids. Sc(1) is bonded to one O(2) and four equivalent O(1) atoms to form ScO5 square pyramids that share corners with five equivalent Sc(1)O5 square pyramids and faces with four equivalent Er(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Er(1), two equivalent Er(2), and two equivalent Sc(1) atoms to form a mixture of distorted face, corner, and edge-sharing OEr4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Er(2) and two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_Er2Sc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.047
_cell_length_b   4.047
_cell_length_c   7.369
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.671
_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
  Er  Er0  1  0.000  0.000  0.000  1.0
  Er  Er1  1  0.000  0.000  0.500  1.0
  Sc  Sc2  1  0.500  0.500  0.228  1.0
  Sc  Sc3  1  0.500  0.500  0.772  1.0
  O  O4  1  0.500  0.000  0.231  1.0
  O  O5  1  0.500  0.000  0.769  1.0
  O  O6  1  0.000  0.500  0.231  1.0
  O  O7  1  0.000  0.500  0.769  1.0
  O  O8  1  0.500  0.500  0.500  1.0
[/CIF]
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