The crystal structure described by Ba2Sc2O5 crystallizes in the orthorhombic Pbam space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Sc(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ScO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Sc(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Sc(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the third O site, O(3) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and two equivalent Sc(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Sc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.988
_cell_length_b   11.855
_cell_length_c   4.017
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.127
_cell_formula_units_Z   2
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  0.233  0.873  0.500  1.0
  Ba  Ba1  1  0.267  0.373  0.500  1.0
  Ba  Ba2  1  0.733  0.627  0.500  1.0
  Ba  Ba3  1  0.767  0.127  0.500  1.0
  Sc  Sc4  1  0.263  0.632  0.000  1.0
  Sc  Sc5  1  0.237  0.132  0.000  1.0
  Sc  Sc6  1  0.763  0.868  0.000  1.0
  Sc  Sc7  1  0.737  0.368  0.000  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.019  0.257  0.000  1.0
  O  O10  1  0.193  0.599  0.500  1.0
  O  O11  1  0.307  0.099  0.500  1.0
  O  O12  1  0.481  0.757  0.000  1.0
  O  O13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.519  0.243  0.000  1.0
  O  O15  1  0.693  0.901  0.500  1.0
  O  O16  1  0.807  0.401  0.500  1.0
  O  O17  1  0.981  0.743  0.000  1.0
[/CIF]
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The crystal structure described by Ba2Sc2O5 crystallizes in the orthorhombic Pbam space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Sc(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ScO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Sc(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Sc(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the third O site, O(3) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and two equivalent Sc(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Sc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.988
_cell_length_b   11.855
_cell_length_c   4.017
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.127
_cell_formula_units_Z   2
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  0.233  0.873  0.500  1.0
  Ba  Ba1  1  0.267  0.373  0.500  1.0
  Ba  Ba2  1  0.733  0.627  0.500  1.0
  Ba  Ba3  1  0.767  0.127  0.500  1.0
  Sc  Sc4  1  0.263  0.632  0.000  1.0
  Sc  Sc5  1  0.237  0.132  0.000  1.0
  Sc  Sc6  1  0.763  0.868  0.000  1.0
  Sc  Sc7  1  0.737  0.368  0.000  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.019  0.257  0.000  1.0
  O  O10  1  0.193  0.599  0.500  1.0
  O  O11  1  0.307  0.099  0.500  1.0
  O  O12  1  0.481  0.757  0.000  1.0
  O  O13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.519  0.243  0.000  1.0
  O  O15  1  0.693  0.901  0.500  1.0
  O  O16  1  0.807  0.401  0.500  1.0
  O  O17  1  0.981  0.743  0.000  1.0
[/CIF]
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