The crystal structure described by BaGd2Sc2O7 crystallizes in the tetragonal P4_2/mnm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(5), four equivalent O(1), and four equivalent O(3) atoms. Gd(1) is bonded in a 7-coordinate geometry to one O(4), one O(5), two equivalent O(3), and three equivalent O(2) atoms. Sc(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 9-34°. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Sc(1) atoms. In the second O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent Sc(1) atoms. In the third O site, O(5) is bonded to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Sc(1) atoms to form edge-sharing OBa2Gd2Sc2 octahedra. In the fourth O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Sc(1) atoms. In the fifth O site, O(2) is bonded in a rectangular see-saw-like geometry to three equivalent Gd(1) and one Sc(1) atom. is represented by the CIF file [CIF]
data_BaGd2Sc2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.828
_cell_length_b   5.828
_cell_length_c   20.064
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   681.602
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.236  0.764  0.500  1.0
  Ba  Ba1  1  0.764  0.236  0.500  1.0
  Ba  Ba2  1  0.264  0.264  0.000  1.0
  Ba  Ba3  1  0.736  0.736  0.000  1.0
  Gd  Gd4  1  0.217  0.783  0.314  1.0
  Gd  Gd5  1  0.783  0.217  0.314  1.0
  Gd  Gd6  1  0.283  0.283  0.814  1.0
  Gd  Gd7  1  0.717  0.717  0.814  1.0
  Gd  Gd8  1  0.783  0.217  0.686  1.0
  Gd  Gd9  1  0.217  0.783  0.686  1.0
  Gd  Gd10  1  0.717  0.717  0.186  1.0
  Gd  Gd11  1  0.283  0.283  0.186  1.0
  Sc  Sc12  1  0.238  0.762  0.104  1.0
  Sc  Sc13  1  0.762  0.238  0.104  1.0
  Sc  Sc14  1  0.262  0.262  0.604  1.0
  Sc  Sc15  1  0.738  0.738  0.604  1.0
  Sc  Sc16  1  0.762  0.238  0.896  1.0
  Sc  Sc17  1  0.238  0.762  0.896  1.0
  Sc  Sc18  1  0.738  0.738  0.396  1.0
  Sc  Sc19  1  0.262  0.262  0.396  1.0
  O  O20  1  0.287  0.287  0.500  1.0
  O  O21  1  0.713  0.713  0.500  1.0
  O  O22  1  0.213  0.787  0.000  1.0
  O  O23  1  0.787  0.213  0.000  1.0
  O  O24  1  0.321  0.679  0.213  1.0
  O  O25  1  0.679  0.321  0.213  1.0
  O  O26  1  0.179  0.179  0.713  1.0
  O  O27  1  0.821  0.821  0.713  1.0
  O  O28  1  0.679  0.321  0.787  1.0
  O  O29  1  0.321  0.679  0.787  1.0
  O  O30  1  0.821  0.821  0.287  1.0
  O  O31  1  0.179  0.179  0.287  1.0
  O  O32  1  0.000  0.500  0.383  1.0
  O  O33  1  0.500  0.000  0.883  1.0
  O  O34  1  0.000  0.500  0.617  1.0
  O  O35  1  0.500  0.000  0.117  1.0
  O  O36  1  0.500  0.000  0.383  1.0
  O  O37  1  0.000  0.500  0.883  1.0
  O  O38  1  0.500  0.000  0.617  1.0
  O  O39  1  0.000  0.500  0.117  1.0
  O  O40  1  0.500  0.500  0.366  1.0
  O  O41  1  0.000  0.000  0.866  1.0
  O  O42  1  0.500  0.500  0.634  1.0
  O  O43  1  0.000  0.000  0.134  1.0
  O  O44  1  0.500  0.500  0.096  1.0
  O  O45  1  0.000  0.000  0.596  1.0
  O  O46  1  0.500  0.500  0.904  1.0
  O  O47  1  0.000  0.000  0.404  1.0
[/CIF]
.
The crystal structure described by BaGd2Sc2O7 crystallizes in the tetragonal P4_2/mnm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(5), four equivalent O(1), and four equivalent O(3) atoms. Gd(1) is bonded in a 7-coordinate geometry to one O(4), one O(5), two equivalent O(3), and three equivalent O(2) atoms. Sc(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 9-34°. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Sc(1) atoms. In the second O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent Sc(1) atoms. In the third O site, O(5) is bonded to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Sc(1) atoms to form edge-sharing OBa2Gd2Sc2 octahedra. In the fourth O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Sc(1) atoms. In the fifth O site, O(2) is bonded in a rectangular see-saw-like geometry to three equivalent Gd(1) and one Sc(1) atom. is represented by the CIF file [CIF]
data_BaGd2Sc2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.828
_cell_length_b   5.828
_cell_length_c   20.064
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   681.602
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.236  0.764  0.500  1.0
  Ba  Ba1  1  0.764  0.236  0.500  1.0
  Ba  Ba2  1  0.264  0.264  0.000  1.0
  Ba  Ba3  1  0.736  0.736  0.000  1.0
  Gd  Gd4  1  0.217  0.783  0.314  1.0
  Gd  Gd5  1  0.783  0.217  0.314  1.0
  Gd  Gd6  1  0.283  0.283  0.814  1.0
  Gd  Gd7  1  0.717  0.717  0.814  1.0
  Gd  Gd8  1  0.783  0.217  0.686  1.0
  Gd  Gd9  1  0.217  0.783  0.686  1.0
  Gd  Gd10  1  0.717  0.717  0.186  1.0
  Gd  Gd11  1  0.283  0.283  0.186  1.0
  Sc  Sc12  1  0.238  0.762  0.104  1.0
  Sc  Sc13  1  0.762  0.238  0.104  1.0
  Sc  Sc14  1  0.262  0.262  0.604  1.0
  Sc  Sc15  1  0.738  0.738  0.604  1.0
  Sc  Sc16  1  0.762  0.238  0.896  1.0
  Sc  Sc17  1  0.238  0.762  0.896  1.0
  Sc  Sc18  1  0.738  0.738  0.396  1.0
  Sc  Sc19  1  0.262  0.262  0.396  1.0
  O  O20  1  0.287  0.287  0.500  1.0
  O  O21  1  0.713  0.713  0.500  1.0
  O  O22  1  0.213  0.787  0.000  1.0
  O  O23  1  0.787  0.213  0.000  1.0
  O  O24  1  0.321  0.679  0.213  1.0
  O  O25  1  0.679  0.321  0.213  1.0
  O  O26  1  0.179  0.179  0.713  1.0
  O  O27  1  0.821  0.821  0.713  1.0
  O  O28  1  0.679  0.321  0.787  1.0
  O  O29  1  0.321  0.679  0.787  1.0
  O  O30  1  0.821  0.821  0.287  1.0
  O  O31  1  0.179  0.179  0.287  1.0
  O  O32  1  0.000  0.500  0.383  1.0
  O  O33  1  0.500  0.000  0.883  1.0
  O  O34  1  0.000  0.500  0.617  1.0
  O  O35  1  0.500  0.000  0.117  1.0
  O  O36  1  0.500  0.000  0.383  1.0
  O  O37  1  0.000  0.500  0.883  1.0
  O  O38  1  0.500  0.000  0.617  1.0
  O  O39  1  0.000  0.500  0.117  1.0
  O  O40  1  0.500  0.500  0.366  1.0
  O  O41  1  0.000  0.000  0.866  1.0
  O  O42  1  0.500  0.500  0.634  1.0
  O  O43  1  0.000  0.000  0.134  1.0
  O  O44  1  0.500  0.500  0.096  1.0
  O  O45  1  0.000  0.000  0.596  1.0
  O  O46  1  0.500  0.500  0.904  1.0
  O  O47  1  0.000  0.000  0.404  1.0
[/CIF]
.