The material described by Ba2Sc2O5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form ScO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. In the second Sc site, Sc(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form ScO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Sc(1), and one Sc(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1) and two equivalent Sc(2) atoms to form distorted OBa2Sc2 tetrahedra that share corners with eight equivalent O(3)Ba4Sc2 octahedra and corners with two equivalent O(2)Ba2Sc2 tetrahedra. The corner-sharing octahedral tilt angles range from 17-83°. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Sc(1) atoms to form distorted OBa4Sc2 octahedra that share corners with two equivalent O(3)Ba4Sc2 octahedra, corners with four equivalent O(2)Ba2Sc2 tetrahedra, edges with two equivalent O(3)Ba4Sc2 octahedra, and faces with four equivalent O(3)Ba4Sc2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ba2Sc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.952
_cell_length_b   6.080
_cell_length_c   16.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   595.058
_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  0.002  0.513  0.109  1.0
  Ba  Ba1  1  0.002  0.513  0.391  1.0
  Ba  Ba2  1  0.502  0.987  0.109  1.0
  Ba  Ba3  1  0.502  0.987  0.391  1.0
  Ba  Ba4  1  0.498  0.013  0.609  1.0
  Ba  Ba5  1  0.498  0.013  0.891  1.0
  Ba  Ba6  1  0.998  0.487  0.609  1.0
  Ba  Ba7  1  0.998  0.487  0.891  1.0
  Sc  Sc8  1  0.500  0.500  0.000  1.0
  Sc  Sc9  1  0.500  0.500  0.500  1.0
  Sc  Sc10  1  0.469  0.568  0.750  1.0
  Sc  Sc11  1  0.969  0.932  0.750  1.0
  Sc  Sc12  1  0.000  0.000  0.500  1.0
  Sc  Sc13  1  0.000  0.000  0.000  1.0
  Sc  Sc14  1  0.031  0.068  0.250  1.0
  Sc  Sc15  1  0.531  0.432  0.250  1.0
  O  O16  1  0.491  0.546  0.137  1.0
  O  O17  1  0.491  0.546  0.363  1.0
  O  O18  1  0.149  0.657  0.750  1.0
  O  O19  1  0.252  0.752  0.507  1.0
  O  O20  1  0.252  0.752  0.993  1.0
  O  O21  1  0.752  0.748  0.507  1.0
  O  O22  1  0.752  0.748  0.993  1.0
  O  O23  1  0.649  0.843  0.750  1.0
  O  O24  1  0.991  0.954  0.137  1.0
  O  O25  1  0.991  0.954  0.363  1.0
  O  O26  1  0.009  0.046  0.637  1.0
  O  O27  1  0.009  0.046  0.863  1.0
  O  O28  1  0.351  0.157  0.250  1.0
  O  O29  1  0.248  0.252  0.007  1.0
  O  O30  1  0.248  0.252  0.493  1.0
  O  O31  1  0.748  0.248  0.007  1.0
  O  O32  1  0.748  0.248  0.493  1.0
  O  O33  1  0.851  0.343  0.250  1.0
  O  O34  1  0.509  0.454  0.637  1.0
  O  O35  1  0.509  0.454  0.863  1.0
[/CIF]
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The material described by Ba2Sc2O5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form ScO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. In the second Sc site, Sc(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form ScO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Sc(1), and one Sc(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1) and two equivalent Sc(2) atoms to form distorted OBa2Sc2 tetrahedra that share corners with eight equivalent O(3)Ba4Sc2 octahedra and corners with two equivalent O(2)Ba2Sc2 tetrahedra. The corner-sharing octahedral tilt angles range from 17-83°. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Sc(1) atoms to form distorted OBa4Sc2 octahedra that share corners with two equivalent O(3)Ba4Sc2 octahedra, corners with four equivalent O(2)Ba2Sc2 tetrahedra, edges with two equivalent O(3)Ba4Sc2 octahedra, and faces with four equivalent O(3)Ba4Sc2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ba2Sc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.952
_cell_length_b   6.080
_cell_length_c   16.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   595.058
_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  0.002  0.513  0.109  1.0
  Ba  Ba1  1  0.002  0.513  0.391  1.0
  Ba  Ba2  1  0.502  0.987  0.109  1.0
  Ba  Ba3  1  0.502  0.987  0.391  1.0
  Ba  Ba4  1  0.498  0.013  0.609  1.0
  Ba  Ba5  1  0.498  0.013  0.891  1.0
  Ba  Ba6  1  0.998  0.487  0.609  1.0
  Ba  Ba7  1  0.998  0.487  0.891  1.0
  Sc  Sc8  1  0.500  0.500  0.000  1.0
  Sc  Sc9  1  0.500  0.500  0.500  1.0
  Sc  Sc10  1  0.469  0.568  0.750  1.0
  Sc  Sc11  1  0.969  0.932  0.750  1.0
  Sc  Sc12  1  0.000  0.000  0.500  1.0
  Sc  Sc13  1  0.000  0.000  0.000  1.0
  Sc  Sc14  1  0.031  0.068  0.250  1.0
  Sc  Sc15  1  0.531  0.432  0.250  1.0
  O  O16  1  0.491  0.546  0.137  1.0
  O  O17  1  0.491  0.546  0.363  1.0
  O  O18  1  0.149  0.657  0.750  1.0
  O  O19  1  0.252  0.752  0.507  1.0
  O  O20  1  0.252  0.752  0.993  1.0
  O  O21  1  0.752  0.748  0.507  1.0
  O  O22  1  0.752  0.748  0.993  1.0
  O  O23  1  0.649  0.843  0.750  1.0
  O  O24  1  0.991  0.954  0.137  1.0
  O  O25  1  0.991  0.954  0.363  1.0
  O  O26  1  0.009  0.046  0.637  1.0
  O  O27  1  0.009  0.046  0.863  1.0
  O  O28  1  0.351  0.157  0.250  1.0
  O  O29  1  0.248  0.252  0.007  1.0
  O  O30  1  0.248  0.252  0.493  1.0
  O  O31  1  0.748  0.248  0.007  1.0
  O  O32  1  0.748  0.248  0.493  1.0
  O  O33  1  0.851  0.343  0.250  1.0
  O  O34  1  0.509  0.454  0.637  1.0
  O  O35  1  0.509  0.454  0.863  1.0
[/CIF]
.