The crystal structure described by Ba2Sc2O5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), two equivalent O(1), and three equivalent O(2) atoms. Sc(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing ScO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Sc(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Sc(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1) and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_Ba2Sc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.308
_cell_length_b   6.308
_cell_length_c   8.427
_cell_angle_alpha   89.104
_cell_angle_beta   89.104
_cell_angle_gamma   86.397
_symmetry_Int_Tables_number   1
_cell_volume   334.624
_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  0.734  0.804  0.306  1.0
  Ba  Ba1  1  0.804  0.734  0.806  1.0
  Ba  Ba2  1  0.196  0.266  0.194  1.0
  Ba  Ba3  1  0.266  0.196  0.694  1.0
  Sc  Sc4  1  0.757  0.301  0.478  1.0
  Sc  Sc5  1  0.301  0.757  0.978  1.0
  Sc  Sc6  1  0.699  0.243  0.022  1.0
  Sc  Sc7  1  0.243  0.699  0.522  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.262  0.967  0.412  1.0
  O  O10  1  0.967  0.262  0.912  1.0
  O  O11  1  0.778  0.222  0.250  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.222  0.778  0.750  1.0
  O  O14  1  0.500  0.500  0.000  1.0
  O  O15  1  0.033  0.738  0.088  1.0
  O  O16  1  0.738  0.033  0.588  1.0
  O  O17  1  0.000  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Ba2Sc2O5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), two equivalent O(1), and three equivalent O(2) atoms. Sc(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing ScO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Sc(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Sc(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1) and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_Ba2Sc2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.308
_cell_length_b   6.308
_cell_length_c   8.427
_cell_angle_alpha   89.104
_cell_angle_beta   89.104
_cell_angle_gamma   86.397
_symmetry_Int_Tables_number   1
_cell_volume   334.624
_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  0.734  0.804  0.306  1.0
  Ba  Ba1  1  0.804  0.734  0.806  1.0
  Ba  Ba2  1  0.196  0.266  0.194  1.0
  Ba  Ba3  1  0.266  0.196  0.694  1.0
  Sc  Sc4  1  0.757  0.301  0.478  1.0
  Sc  Sc5  1  0.301  0.757  0.978  1.0
  Sc  Sc6  1  0.699  0.243  0.022  1.0
  Sc  Sc7  1  0.243  0.699  0.522  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.262  0.967  0.412  1.0
  O  O10  1  0.967  0.262  0.912  1.0
  O  O11  1  0.778  0.222  0.250  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.222  0.778  0.750  1.0
  O  O14  1  0.500  0.500  0.000  1.0
  O  O15  1  0.033  0.738  0.088  1.0
  O  O16  1  0.738  0.033  0.588  1.0
  O  O17  1  0.000  0.500  0.500  1.0
[/CIF]
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