The compound described by BaSc2O4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(7), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Sc(1)O6 pentagonal pyramids, and faces with six equivalent Sc(3)O6 octahedra. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form distorted ScO6 pentagonal pyramids that share corners with three equivalent Ba(2)O12 cuboctahedra,  a cornercorner with one Sc(1)O6 pentagonal pyramid,  an edgeedge with one Sc(1)O6 pentagonal pyramid, and  a faceface with one Sc(3)O6 octahedra. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms. In the third Sc site, Sc(3) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with three equivalent Sc(3)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Sc(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 7-11°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Sc(1), one Sc(2), and one Sc(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(3) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sc(1), and two equivalent Sc(2) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(3) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Sc(1), one Sc(2), and one Sc(3) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Ba(1), two equivalent Sc(1), and two equivalent Sc(2) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), one Sc(1), one Sc(2), and one Sc(3) atom. is represented by the CIF file [CIF]
data_BaSc2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.736
_cell_length_b   5.736
_cell_length_c   20.610
_cell_angle_alpha   89.924
_cell_angle_beta   89.924
_cell_angle_gamma   61.082
_symmetry_Int_Tables_number   1
_cell_volume   593.581
_cell_formula_units_Z   6
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  0.944  0.725  0.137  1.0
  Ba  Ba1  1  0.275  0.056  0.363  1.0
  Ba  Ba2  1  0.056  0.275  0.863  1.0
  Ba  Ba3  1  0.725  0.944  0.637  1.0
  Ba  Ba4  1  0.607  0.393  0.250  1.0
  Ba  Ba5  1  0.393  0.607  0.750  1.0
  Sc  Sc6  1  0.958  0.715  0.447  1.0
  Sc  Sc7  1  0.285  0.042  0.053  1.0
  Sc  Sc8  1  0.042  0.285  0.553  1.0
  Sc  Sc9  1  0.715  0.958  0.947  1.0
  Sc  Sc10  1  0.619  0.386  0.070  1.0
  Sc  Sc11  1  0.614  0.381  0.430  1.0
  Sc  Sc12  1  0.381  0.614  0.930  1.0
  Sc  Sc13  1  0.386  0.619  0.570  1.0
  Sc  Sc14  1  0.941  0.723  0.305  1.0
  Sc  Sc15  1  0.277  0.059  0.195  1.0
  Sc  Sc16  1  0.059  0.277  0.695  1.0
  Sc  Sc17  1  0.723  0.941  0.805  1.0
  O  O18  1  0.816  0.524  0.376  1.0
  O  O19  1  0.476  0.184  0.124  1.0
  O  O20  1  0.184  0.476  0.624  1.0
  O  O21  1  0.524  0.816  0.876  1.0
  O  O22  1  0.077  0.923  0.250  1.0
  O  O23  1  0.923  0.077  0.750  1.0
  O  O24  1  0.000  0.000  0.500  1.0
  O  O25  1  0.000  0.000  0.000  1.0
  O  O26  1  0.128  0.396  0.249  1.0
  O  O27  1  0.604  0.872  0.251  1.0
  O  O28  1  0.872  0.604  0.751  1.0
  O  O29  1  0.396  0.128  0.749  1.0
  O  O30  1  0.271  0.591  0.376  1.0
  O  O31  1  0.409  0.729  0.124  1.0
  O  O32  1  0.729  0.409  0.624  1.0
  O  O33  1  0.591  0.271  0.876  1.0
  O  O34  1  0.295  0.400  0.496  1.0
  O  O35  1  0.600  0.705  0.004  1.0
  O  O36  1  0.247  0.965  0.619  1.0
  O  O37  1  0.035  0.753  0.881  1.0
  O  O38  1  0.753  0.035  0.381  1.0
  O  O39  1  0.965  0.247  0.119  1.0
  O  O40  1  0.400  0.295  0.996  1.0
  O  O41  1  0.705  0.600  0.504  1.0
[/CIF]
.
The compound described by BaSc2O4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(7), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Sc(1)O6 pentagonal pyramids, and faces with six equivalent Sc(3)O6 octahedra. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form distorted ScO6 pentagonal pyramids that share corners with three equivalent Ba(2)O12 cuboctahedra,  a cornercorner with one Sc(1)O6 pentagonal pyramid,  an edgeedge with one Sc(1)O6 pentagonal pyramid, and  a faceface with one Sc(3)O6 octahedra. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms. In the third Sc site, Sc(3) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with three equivalent Sc(3)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Sc(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 7-11°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Sc(1), one Sc(2), and one Sc(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(3) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sc(1), and two equivalent Sc(2) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(3) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Sc(1), one Sc(2), and one Sc(3) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Ba(1), two equivalent Sc(1), and two equivalent Sc(2) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), one Sc(1), one Sc(2), and one Sc(3) atom. is represented by the CIF file [CIF]
data_BaSc2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.736
_cell_length_b   5.736
_cell_length_c   20.610
_cell_angle_alpha   89.924
_cell_angle_beta   89.924
_cell_angle_gamma   61.082
_symmetry_Int_Tables_number   1
_cell_volume   593.581
_cell_formula_units_Z   6
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  0.944  0.725  0.137  1.0
  Ba  Ba1  1  0.275  0.056  0.363  1.0
  Ba  Ba2  1  0.056  0.275  0.863  1.0
  Ba  Ba3  1  0.725  0.944  0.637  1.0
  Ba  Ba4  1  0.607  0.393  0.250  1.0
  Ba  Ba5  1  0.393  0.607  0.750  1.0
  Sc  Sc6  1  0.958  0.715  0.447  1.0
  Sc  Sc7  1  0.285  0.042  0.053  1.0
  Sc  Sc8  1  0.042  0.285  0.553  1.0
  Sc  Sc9  1  0.715  0.958  0.947  1.0
  Sc  Sc10  1  0.619  0.386  0.070  1.0
  Sc  Sc11  1  0.614  0.381  0.430  1.0
  Sc  Sc12  1  0.381  0.614  0.930  1.0
  Sc  Sc13  1  0.386  0.619  0.570  1.0
  Sc  Sc14  1  0.941  0.723  0.305  1.0
  Sc  Sc15  1  0.277  0.059  0.195  1.0
  Sc  Sc16  1  0.059  0.277  0.695  1.0
  Sc  Sc17  1  0.723  0.941  0.805  1.0
  O  O18  1  0.816  0.524  0.376  1.0
  O  O19  1  0.476  0.184  0.124  1.0
  O  O20  1  0.184  0.476  0.624  1.0
  O  O21  1  0.524  0.816  0.876  1.0
  O  O22  1  0.077  0.923  0.250  1.0
  O  O23  1  0.923  0.077  0.750  1.0
  O  O24  1  0.000  0.000  0.500  1.0
  O  O25  1  0.000  0.000  0.000  1.0
  O  O26  1  0.128  0.396  0.249  1.0
  O  O27  1  0.604  0.872  0.251  1.0
  O  O28  1  0.872  0.604  0.751  1.0
  O  O29  1  0.396  0.128  0.749  1.0
  O  O30  1  0.271  0.591  0.376  1.0
  O  O31  1  0.409  0.729  0.124  1.0
  O  O32  1  0.729  0.409  0.624  1.0
  O  O33  1  0.591  0.271  0.876  1.0
  O  O34  1  0.295  0.400  0.496  1.0
  O  O35  1  0.600  0.705  0.004  1.0
  O  O36  1  0.247  0.965  0.619  1.0
  O  O37  1  0.035  0.753  0.881  1.0
  O  O38  1  0.753  0.035  0.381  1.0
  O  O39  1  0.965  0.247  0.119  1.0
  O  O40  1  0.400  0.295  0.996  1.0
  O  O41  1  0.705  0.600  0.504  1.0
[/CIF]
.