The material described by YScO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Y site, Y(2) is bonded to one O(4), three equivalent O(1), and three equivalent O(2) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent Sc(1)O5 trigonal bipyramids and edges with three equivalent Sc(1)O5 trigonal bipyramids. Sc(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form ScO5 trigonal bipyramids that share  a cornercorner with one Y(2)O7 pentagonal bipyramid, corners with six equivalent Sc(1)O5 trigonal bipyramids, and  an edgeedge with one Y(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(2), two equivalent Y(1), and one Sc(1) atom to form OY3Sc tetrahedra that share corners with four equivalent O(2)Y3Sc tetrahedra, corners with six equivalent O(1)Y3Sc tetrahedra, corners with two equivalent O(4)YSc3 trigonal pyramids, edges with three equivalent O(2)Y3Sc tetrahedra, and edges with two equivalent O(3)YSc3 trigonal pyramids. In the second O site, O(2) is bonded to one Y(2), two equivalent Y(1), and one Sc(1) atom to form OY3Sc tetrahedra that share corners with four equivalent O(1)Y3Sc tetrahedra, corners with six equivalent O(2)Y3Sc tetrahedra, corners with four equivalent O(3)YSc3 trigonal pyramids, edges with three equivalent O(1)Y3Sc tetrahedra, and  an edgeedge with one O(4)YSc3 trigonal pyramid. In the third O site, O(3) is bonded to one Y(1) and three equivalent Sc(1) atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent O(2)Y3Sc tetrahedra, corners with three equivalent O(3)YSc3 trigonal pyramids, corners with three equivalent O(4)YSc3 trigonal pyramids, and edges with three equivalent O(1)Y3Sc tetrahedra. In the fourth O site, O(4) is bonded to one Y(2) and three equivalent Sc(1) atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent O(1)Y3Sc tetrahedra, corners with six equivalent O(3)YSc3 trigonal pyramids, and edges with three equivalent O(2)Y3Sc tetrahedra. is represented by the CIF file [CIF]
data_YScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.174
_cell_length_b   6.174
_cell_length_c   12.195
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.569
_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
  Y  Y0  1  0.333  0.667  0.236  1.0
  Y  Y1  1  1.000  1.000  0.275  1.0
  Y  Y2  1  1.000  0.000  0.775  1.0
  Y  Y3  1  0.333  0.667  0.736  1.0
  Y  Y4  1  0.667  0.333  0.736  1.0
  Y  Y5  1  0.667  0.333  0.236  1.0
  Sc  Sc6  1  0.000  0.666  0.502  1.0
  Sc  Sc7  1  1.000  0.334  0.002  1.0
  Sc  Sc8  1  0.334  0.334  0.502  1.0
  Sc  Sc9  1  0.666  0.666  0.002  1.0
  Sc  Sc10  1  0.334  1.000  0.002  1.0
  Sc  Sc11  1  0.666  0.000  0.502  1.0
  O  O12  1  1.000  0.692  0.670  1.0
  O  O13  1  1.000  0.641  0.335  1.0
  O  O14  1  0.000  0.359  0.835  1.0
  O  O15  1  1.000  0.308  0.170  1.0
  O  O16  1  0.333  0.667  0.022  1.0
  O  O17  1  1.000  1.000  0.476  1.0
  O  O18  1  0.000  0.000  0.976  1.0
  O  O19  1  0.333  0.667  0.522  1.0
  O  O20  1  0.308  0.308  0.670  1.0
  O  O21  1  0.359  0.359  0.335  1.0
  O  O22  1  0.308  1.000  0.170  1.0
  O  O23  1  0.641  0.641  0.835  1.0
  O  O24  1  0.692  0.692  0.170  1.0
  O  O25  1  0.359  0.000  0.835  1.0
  O  O26  1  0.667  0.333  0.522  1.0
  O  O27  1  0.667  0.333  0.022  1.0
  O  O28  1  0.641  1.000  0.335  1.0
  O  O29  1  0.692  1.000  0.670  1.0
[/CIF]
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The material described by YScO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Y site, Y(2) is bonded to one O(4), three equivalent O(1), and three equivalent O(2) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent Sc(1)O5 trigonal bipyramids and edges with three equivalent Sc(1)O5 trigonal bipyramids. Sc(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form ScO5 trigonal bipyramids that share  a cornercorner with one Y(2)O7 pentagonal bipyramid, corners with six equivalent Sc(1)O5 trigonal bipyramids, and  an edgeedge with one Y(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(2), two equivalent Y(1), and one Sc(1) atom to form OY3Sc tetrahedra that share corners with four equivalent O(2)Y3Sc tetrahedra, corners with six equivalent O(1)Y3Sc tetrahedra, corners with two equivalent O(4)YSc3 trigonal pyramids, edges with three equivalent O(2)Y3Sc tetrahedra, and edges with two equivalent O(3)YSc3 trigonal pyramids. In the second O site, O(2) is bonded to one Y(2), two equivalent Y(1), and one Sc(1) atom to form OY3Sc tetrahedra that share corners with four equivalent O(1)Y3Sc tetrahedra, corners with six equivalent O(2)Y3Sc tetrahedra, corners with four equivalent O(3)YSc3 trigonal pyramids, edges with three equivalent O(1)Y3Sc tetrahedra, and  an edgeedge with one O(4)YSc3 trigonal pyramid. In the third O site, O(3) is bonded to one Y(1) and three equivalent Sc(1) atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent O(2)Y3Sc tetrahedra, corners with three equivalent O(3)YSc3 trigonal pyramids, corners with three equivalent O(4)YSc3 trigonal pyramids, and edges with three equivalent O(1)Y3Sc tetrahedra. In the fourth O site, O(4) is bonded to one Y(2) and three equivalent Sc(1) atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent O(1)Y3Sc tetrahedra, corners with six equivalent O(3)YSc3 trigonal pyramids, and edges with three equivalent O(2)Y3Sc tetrahedra. is represented by the CIF file [CIF]
data_YScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.174
_cell_length_b   6.174
_cell_length_c   12.195
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.569
_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
  Y  Y0  1  0.333  0.667  0.236  1.0
  Y  Y1  1  1.000  1.000  0.275  1.0
  Y  Y2  1  1.000  0.000  0.775  1.0
  Y  Y3  1  0.333  0.667  0.736  1.0
  Y  Y4  1  0.667  0.333  0.736  1.0
  Y  Y5  1  0.667  0.333  0.236  1.0
  Sc  Sc6  1  0.000  0.666  0.502  1.0
  Sc  Sc7  1  1.000  0.334  0.002  1.0
  Sc  Sc8  1  0.334  0.334  0.502  1.0
  Sc  Sc9  1  0.666  0.666  0.002  1.0
  Sc  Sc10  1  0.334  1.000  0.002  1.0
  Sc  Sc11  1  0.666  0.000  0.502  1.0
  O  O12  1  1.000  0.692  0.670  1.0
  O  O13  1  1.000  0.641  0.335  1.0
  O  O14  1  0.000  0.359  0.835  1.0
  O  O15  1  1.000  0.308  0.170  1.0
  O  O16  1  0.333  0.667  0.022  1.0
  O  O17  1  1.000  1.000  0.476  1.0
  O  O18  1  0.000  0.000  0.976  1.0
  O  O19  1  0.333  0.667  0.522  1.0
  O  O20  1  0.308  0.308  0.670  1.0
  O  O21  1  0.359  0.359  0.335  1.0
  O  O22  1  0.308  1.000  0.170  1.0
  O  O23  1  0.641  0.641  0.835  1.0
  O  O24  1  0.692  0.692  0.170  1.0
  O  O25  1  0.359  0.000  0.835  1.0
  O  O26  1  0.667  0.333  0.522  1.0
  O  O27  1  0.667  0.333  0.022  1.0
  O  O28  1  0.641  1.000  0.335  1.0
  O  O29  1  0.692  1.000  0.670  1.0
[/CIF]
.