The compound described by Ba2ScAlO5 crystallizes in the monoclinic Cm space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(8), two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(4), one O(6), two equivalent O(3), two equivalent O(5), and four equivalent O(10) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent O(10), two equivalent O(6), two equivalent O(7), and four equivalent O(5) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(5), two equivalent O(8), and four equivalent O(7) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the sixth Ba site, Ba(6) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(10), two equivalent O(4), and four equivalent O(3) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with three equivalent Sc(3)O4 tetrahedra and corners with three equivalent Al(1)O5 trigonal bipyramids. In the second Sc site, Sc(2) is bonded to one O(6), one O(8), two equivalent O(5), and two equivalent O(7) atoms to form distorted ScO6 octahedra that share corners with three equivalent Al(3)O4 tetrahedra and corners with three equivalent Al(2)O5 trigonal bipyramids. In the third Sc site, Sc(3) is bonded to one O(2), one O(9), and two equivalent O(1) atoms to form ScO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and  a cornercorner with one Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-30°. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(4), two equivalent O(10), and two equivalent O(3) atoms to form distorted AlO5 trigonal bipyramids that share corners with three equivalent Sc(1)O6 octahedra and  an edgeedge with one Al(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the second Al site, Al(2) is bonded to one O(6), two equivalent O(10), and two equivalent O(5) atoms to form distorted AlO5 trigonal bipyramids that share corners with three equivalent Sc(2)O6 octahedra and  an edgeedge with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-8°. In the third Al site, Al(3) is bonded to one O(8), one O(9), and two equivalent O(7) atoms to form AlO4 tetrahedra that share corners with three equivalent Sc(2)O6 octahedra and  a cornercorner with one Sc(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-44°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(6), two equivalent Ba(5), one Sc(1), and one Sc(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(5), one Sc(1), and one Sc(3) atom. In the third O site, O(3) is bonded to one Ba(2), one Ba(5), two equivalent Ba(6), one Sc(1), and one Al(1) atom to form a mixture of distorted corner and face-sharing OBa4ScAl octahedra. The corner-sharing octahedral tilt angles range from 7-59°. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), one Ba(5), two equivalent Ba(6), one Sc(1), and one Al(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(3), one Sc(2), and one Al(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Ba(2), one Ba(4), two equivalent Ba(3), one Sc(2), and one Al(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Sc(2), and one Al(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(4), one Sc(2), and one Al(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Sc(3), and one Al(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(6), two equivalent Ba(2), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ScAlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.882
_cell_length_c   14.611
_cell_angle_alpha   89.993
_cell_angle_beta   89.993
_cell_angle_gamma   59.300
_symmetry_Int_Tables_number   1
_cell_volume   434.705
_cell_formula_units_Z   3
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  0.004  0.004  0.755  1.0
  Ba  Ba1  1  0.985  0.985  0.253  1.0
  Ba  Ba2  1  0.668  0.668  0.100  1.0
  Ba  Ba3  1  0.331  0.331  0.934  1.0
  Ba  Ba4  1  0.334  0.334  0.560  1.0
  Ba  Ba5  1  0.667  0.667  0.403  1.0
  Sc  Sc6  1  0.998  0.998  0.491  1.0
  Sc  Sc7  1  0.002  0.002  0.012  1.0
  Sc  Sc8  1  0.661  0.661  0.639  1.0
  Al  Al9  1  0.313  0.313  0.345  1.0
  Al  Al10  1  0.312  0.312  0.153  1.0
  Al  Al11  1  0.646  0.646  0.871  1.0
  O  O12  1  0.850  0.332  0.575  1.0
  O  O13  1  0.847  0.847  0.602  1.0
  O  O14  1  0.332  0.850  0.575  1.0
  O  O15  1  0.177  0.642  0.410  1.0
  O  O16  1  0.161  0.161  0.407  1.0
  O  O17  1  0.642  0.177  0.410  1.0
  O  O18  1  0.169  0.638  0.086  1.0
  O  O19  1  0.158  0.158  0.094  1.0
  O  O20  1  0.638  0.169  0.086  1.0
  O  O21  1  0.837  0.335  0.925  1.0
  O  O22  1  0.819  0.819  0.877  1.0
  O  O23  1  0.335  0.837  0.925  1.0
  O  O24  1  0.569  0.569  0.762  1.0
  O  O25  1  0.496  0.070  0.249  1.0
  O  O26  1  0.070  0.496  0.249  1.0
[/CIF]
.
The compound described by Ba2ScAlO5 crystallizes in the monoclinic Cm space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(8), two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(4), one O(6), two equivalent O(3), two equivalent O(5), and four equivalent O(10) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent O(10), two equivalent O(6), two equivalent O(7), and four equivalent O(5) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(5), two equivalent O(8), and four equivalent O(7) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the sixth Ba site, Ba(6) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(10), two equivalent O(4), and four equivalent O(3) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with three equivalent Sc(3)O4 tetrahedra and corners with three equivalent Al(1)O5 trigonal bipyramids. In the second Sc site, Sc(2) is bonded to one O(6), one O(8), two equivalent O(5), and two equivalent O(7) atoms to form distorted ScO6 octahedra that share corners with three equivalent Al(3)O4 tetrahedra and corners with three equivalent Al(2)O5 trigonal bipyramids. In the third Sc site, Sc(3) is bonded to one O(2), one O(9), and two equivalent O(1) atoms to form ScO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and  a cornercorner with one Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-30°. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(4), two equivalent O(10), and two equivalent O(3) atoms to form distorted AlO5 trigonal bipyramids that share corners with three equivalent Sc(1)O6 octahedra and  an edgeedge with one Al(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the second Al site, Al(2) is bonded to one O(6), two equivalent O(10), and two equivalent O(5) atoms to form distorted AlO5 trigonal bipyramids that share corners with three equivalent Sc(2)O6 octahedra and  an edgeedge with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-8°. In the third Al site, Al(3) is bonded to one O(8), one O(9), and two equivalent O(7) atoms to form AlO4 tetrahedra that share corners with three equivalent Sc(2)O6 octahedra and  a cornercorner with one Sc(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-44°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(6), two equivalent Ba(5), one Sc(1), and one Sc(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(5), one Sc(1), and one Sc(3) atom. In the third O site, O(3) is bonded to one Ba(2), one Ba(5), two equivalent Ba(6), one Sc(1), and one Al(1) atom to form a mixture of distorted corner and face-sharing OBa4ScAl octahedra. The corner-sharing octahedral tilt angles range from 7-59°. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), one Ba(5), two equivalent Ba(6), one Sc(1), and one Al(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(3), one Sc(2), and one Al(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Ba(2), one Ba(4), two equivalent Ba(3), one Sc(2), and one Al(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Sc(2), and one Al(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(4), one Sc(2), and one Al(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Sc(3), and one Al(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(6), two equivalent Ba(2), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ScAlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.882
_cell_length_c   14.611
_cell_angle_alpha   89.993
_cell_angle_beta   89.993
_cell_angle_gamma   59.300
_symmetry_Int_Tables_number   1
_cell_volume   434.705
_cell_formula_units_Z   3
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  0.004  0.004  0.755  1.0
  Ba  Ba1  1  0.985  0.985  0.253  1.0
  Ba  Ba2  1  0.668  0.668  0.100  1.0
  Ba  Ba3  1  0.331  0.331  0.934  1.0
  Ba  Ba4  1  0.334  0.334  0.560  1.0
  Ba  Ba5  1  0.667  0.667  0.403  1.0
  Sc  Sc6  1  0.998  0.998  0.491  1.0
  Sc  Sc7  1  0.002  0.002  0.012  1.0
  Sc  Sc8  1  0.661  0.661  0.639  1.0
  Al  Al9  1  0.313  0.313  0.345  1.0
  Al  Al10  1  0.312  0.312  0.153  1.0
  Al  Al11  1  0.646  0.646  0.871  1.0
  O  O12  1  0.850  0.332  0.575  1.0
  O  O13  1  0.847  0.847  0.602  1.0
  O  O14  1  0.332  0.850  0.575  1.0
  O  O15  1  0.177  0.642  0.410  1.0
  O  O16  1  0.161  0.161  0.407  1.0
  O  O17  1  0.642  0.177  0.410  1.0
  O  O18  1  0.169  0.638  0.086  1.0
  O  O19  1  0.158  0.158  0.094  1.0
  O  O20  1  0.638  0.169  0.086  1.0
  O  O21  1  0.837  0.335  0.925  1.0
  O  O22  1  0.819  0.819  0.877  1.0
  O  O23  1  0.335  0.837  0.925  1.0
  O  O24  1  0.569  0.569  0.762  1.0
  O  O25  1  0.496  0.070  0.249  1.0
  O  O26  1  0.070  0.496  0.249  1.0
[/CIF]
.