The material structure described by SrGd2Sc2O7 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Sc(1)O6 octahedra. Gd(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(2) atoms. Sc(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form ScO6 octahedra that share corners with five equivalent Sc(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Sc(1) atoms to form a mixture of distorted edge and corner-sharing OSr4Sc2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to five equivalent Gd(1) and one Sc(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Gd(1), and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_SrGd2Sc2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.046
_cell_length_b   4.046
_cell_length_c   10.572
_cell_angle_alpha   101.030
_cell_angle_beta   101.030
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.585
_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
  Sr  Sr0  1  0.500  0.500  0.000  1.0
  Gd  Gd1  1  0.683  0.683  0.367  1.0
  Gd  Gd2  1  0.317  0.317  0.633  1.0
  Sc  Sc3  1  0.898  0.898  0.796  1.0
  Sc  Sc4  1  0.102  0.102  0.204  1.0
  O  O5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.789  0.789  0.578  1.0
  O  O7  1  0.211  0.211  0.422  1.0
  O  O8  1  0.387  0.887  0.774  1.0
  O  O9  1  0.113  0.613  0.226  1.0
  O  O10  1  0.613  0.113  0.226  1.0
  O  O11  1  0.887  0.387  0.774  1.0
[/CIF]
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The material structure described by SrGd2Sc2O7 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Sc(1)O6 octahedra. Gd(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(2) atoms. Sc(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form ScO6 octahedra that share corners with five equivalent Sc(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Sc(1) atoms to form a mixture of distorted edge and corner-sharing OSr4Sc2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to five equivalent Gd(1) and one Sc(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Gd(1), and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_SrGd2Sc2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.046
_cell_length_b   4.046
_cell_length_c   10.572
_cell_angle_alpha   101.030
_cell_angle_beta   101.030
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.585
_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
  Sr  Sr0  1  0.500  0.500  0.000  1.0
  Gd  Gd1  1  0.683  0.683  0.367  1.0
  Gd  Gd2  1  0.317  0.317  0.633  1.0
  Sc  Sc3  1  0.898  0.898  0.796  1.0
  Sc  Sc4  1  0.102  0.102  0.204  1.0
  O  O5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.789  0.789  0.578  1.0
  O  O7  1  0.211  0.211  0.422  1.0
  O  O8  1  0.387  0.887  0.774  1.0
  O  O9  1  0.113  0.613  0.226  1.0
  O  O10  1  0.613  0.113  0.226  1.0
  O  O11  1  0.887  0.387  0.774  1.0
[/CIF]
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