The material described by Cs3ScO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Sc(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form edge-sharing ScO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Sc(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), and two equivalent Sc(1) atoms. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Sc(1) atom. is represented by the CIF file [CIF]
data_Cs3ScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.346
_cell_length_b   8.127
_cell_length_c   11.790
_cell_angle_alpha   83.977
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.957
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.334  0.349  0.074  1.0
  Cs  Cs1  1  0.621  0.950  0.155  1.0
  Cs  Cs2  1  0.821  0.376  0.193  1.0
  Cs  Cs3  1  0.321  0.624  0.307  1.0
  Cs  Cs4  1  0.121  0.050  0.345  1.0
  Cs  Cs5  1  0.834  0.651  0.426  1.0
  Cs  Cs6  1  0.166  0.349  0.574  1.0
  Cs  Cs7  1  0.879  0.950  0.655  1.0
  Cs  Cs8  1  0.679  0.376  0.693  1.0
  Cs  Cs9  1  0.179  0.624  0.807  1.0
  Cs  Cs10  1  0.379  0.050  0.845  1.0
  Cs  Cs11  1  0.666  0.651  0.926  1.0
  Sc  Sc12  1  0.081  0.849  0.065  1.0
  Sc  Sc13  1  0.581  0.151  0.435  1.0
  Sc  Sc14  1  0.419  0.849  0.565  1.0
  Sc  Sc15  1  0.919  0.151  0.935  1.0
  O  O16  1  0.327  0.759  0.043  1.0
  O  O17  1  0.057  0.097  0.085  1.0
  O  O18  1  0.948  0.714  0.185  1.0
  O  O19  1  0.448  0.286  0.315  1.0
  O  O20  1  0.557  0.903  0.415  1.0
  O  O21  1  0.827  0.241  0.457  1.0
  O  O22  1  0.173  0.759  0.543  1.0
  O  O23  1  0.443  0.097  0.585  1.0
  O  O24  1  0.552  0.714  0.685  1.0
  O  O25  1  0.052  0.286  0.815  1.0
  O  O26  1  0.943  0.903  0.915  1.0
  O  O27  1  0.673  0.241  0.957  1.0
[/CIF]
.
The material described by Cs3ScO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Sc(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form edge-sharing ScO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Sc(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), and two equivalent Sc(1) atoms. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Sc(1) atom. is represented by the CIF file [CIF]
data_Cs3ScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.346
_cell_length_b   8.127
_cell_length_c   11.790
_cell_angle_alpha   83.977
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.957
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.334  0.349  0.074  1.0
  Cs  Cs1  1  0.621  0.950  0.155  1.0
  Cs  Cs2  1  0.821  0.376  0.193  1.0
  Cs  Cs3  1  0.321  0.624  0.307  1.0
  Cs  Cs4  1  0.121  0.050  0.345  1.0
  Cs  Cs5  1  0.834  0.651  0.426  1.0
  Cs  Cs6  1  0.166  0.349  0.574  1.0
  Cs  Cs7  1  0.879  0.950  0.655  1.0
  Cs  Cs8  1  0.679  0.376  0.693  1.0
  Cs  Cs9  1  0.179  0.624  0.807  1.0
  Cs  Cs10  1  0.379  0.050  0.845  1.0
  Cs  Cs11  1  0.666  0.651  0.926  1.0
  Sc  Sc12  1  0.081  0.849  0.065  1.0
  Sc  Sc13  1  0.581  0.151  0.435  1.0
  Sc  Sc14  1  0.419  0.849  0.565  1.0
  Sc  Sc15  1  0.919  0.151  0.935  1.0
  O  O16  1  0.327  0.759  0.043  1.0
  O  O17  1  0.057  0.097  0.085  1.0
  O  O18  1  0.948  0.714  0.185  1.0
  O  O19  1  0.448  0.286  0.315  1.0
  O  O20  1  0.557  0.903  0.415  1.0
  O  O21  1  0.827  0.241  0.457  1.0
  O  O22  1  0.173  0.759  0.543  1.0
  O  O23  1  0.443  0.097  0.585  1.0
  O  O24  1  0.552  0.714  0.685  1.0
  O  O25  1  0.052  0.286  0.815  1.0
  O  O26  1  0.943  0.903  0.915  1.0
  O  O27  1  0.673  0.241  0.957  1.0
[/CIF]
.