The compound described by CsY3O5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 5-54°. In the second Y site, Y(2) is bonded to one O(5), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Y site, Y(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 5-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Y(3), two equivalent Y(1), and three equivalent Y(2) atoms to form edge-sharing OY6 octahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Y(1), and two equivalent Y(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cs(1), one Y(3), and two equivalent Y(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1), one Y(1), and two equivalent Y(2) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Y(2), and two equivalent Y(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsY3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.490
_cell_length_b   10.436
_cell_length_c   17.411
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   634.109
_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  0.750  0.030  0.625  1.0
  Cs  Cs1  1  0.250  0.470  0.125  1.0
  Cs  Cs2  1  0.750  0.530  0.875  1.0
  Cs  Cs3  1  0.250  0.970  0.375  1.0
  Y  Y4  1  0.750  0.105  0.160  1.0
  Y  Y5  1  0.250  0.151  0.986  1.0
  Y  Y6  1  0.750  0.187  0.814  1.0
  Y  Y7  1  0.250  0.313  0.314  1.0
  Y  Y8  1  0.750  0.349  0.486  1.0
  Y  Y9  1  0.250  0.395  0.660  1.0
  Y  Y10  1  0.750  0.605  0.340  1.0
  Y  Y11  1  0.250  0.651  0.514  1.0
  Y  Y12  1  0.750  0.687  0.686  1.0
  Y  Y13  1  0.250  0.813  0.186  1.0
  Y  Y14  1  0.750  0.849  0.014  1.0
  Y  Y15  1  0.250  0.895  0.840  1.0
  O  O16  1  0.750  0.022  0.920  1.0
  O  O17  1  0.250  0.070  0.771  1.0
  O  O18  1  0.250  0.190  0.214  1.0
  O  O19  1  0.750  0.221  0.051  1.0
  O  O20  1  0.750  0.230  0.384  1.0
  O  O21  1  0.250  0.270  0.884  1.0
  O  O22  1  0.250  0.279  0.551  1.0
  O  O23  1  0.750  0.310  0.714  1.0
  O  O24  1  0.750  0.430  0.271  1.0
  O  O25  1  0.250  0.478  0.420  1.0
  O  O26  1  0.750  0.522  0.580  1.0
  O  O27  1  0.250  0.570  0.729  1.0
  O  O28  1  0.250  0.690  0.286  1.0
  O  O29  1  0.750  0.721  0.449  1.0
  O  O30  1  0.750  0.730  0.116  1.0
  O  O31  1  0.250  0.770  0.616  1.0
  O  O32  1  0.250  0.779  0.949  1.0
  O  O33  1  0.750  0.810  0.786  1.0
  O  O34  1  0.750  0.930  0.229  1.0
  O  O35  1  0.250  0.978  0.080  1.0
[/CIF]
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The compound described by CsY3O5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 5-54°. In the second Y site, Y(2) is bonded to one O(5), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Y site, Y(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 5-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Y(3), two equivalent Y(1), and three equivalent Y(2) atoms to form edge-sharing OY6 octahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Y(1), and two equivalent Y(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cs(1), one Y(3), and two equivalent Y(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1), one Y(1), and two equivalent Y(2) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Y(2), and two equivalent Y(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsY3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.490
_cell_length_b   10.436
_cell_length_c   17.411
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   634.109
_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  0.750  0.030  0.625  1.0
  Cs  Cs1  1  0.250  0.470  0.125  1.0
  Cs  Cs2  1  0.750  0.530  0.875  1.0
  Cs  Cs3  1  0.250  0.970  0.375  1.0
  Y  Y4  1  0.750  0.105  0.160  1.0
  Y  Y5  1  0.250  0.151  0.986  1.0
  Y  Y6  1  0.750  0.187  0.814  1.0
  Y  Y7  1  0.250  0.313  0.314  1.0
  Y  Y8  1  0.750  0.349  0.486  1.0
  Y  Y9  1  0.250  0.395  0.660  1.0
  Y  Y10  1  0.750  0.605  0.340  1.0
  Y  Y11  1  0.250  0.651  0.514  1.0
  Y  Y12  1  0.750  0.687  0.686  1.0
  Y  Y13  1  0.250  0.813  0.186  1.0
  Y  Y14  1  0.750  0.849  0.014  1.0
  Y  Y15  1  0.250  0.895  0.840  1.0
  O  O16  1  0.750  0.022  0.920  1.0
  O  O17  1  0.250  0.070  0.771  1.0
  O  O18  1  0.250  0.190  0.214  1.0
  O  O19  1  0.750  0.221  0.051  1.0
  O  O20  1  0.750  0.230  0.384  1.0
  O  O21  1  0.250  0.270  0.884  1.0
  O  O22  1  0.250  0.279  0.551  1.0
  O  O23  1  0.750  0.310  0.714  1.0
  O  O24  1  0.750  0.430  0.271  1.0
  O  O25  1  0.250  0.478  0.420  1.0
  O  O26  1  0.750  0.522  0.580  1.0
  O  O27  1  0.250  0.570  0.729  1.0
  O  O28  1  0.250  0.690  0.286  1.0
  O  O29  1  0.750  0.721  0.449  1.0
  O  O30  1  0.750  0.730  0.116  1.0
  O  O31  1  0.250  0.770  0.616  1.0
  O  O32  1  0.250  0.779  0.949  1.0
  O  O33  1  0.750  0.810  0.786  1.0
  O  O34  1  0.750  0.930  0.229  1.0
  O  O35  1  0.250  0.978  0.080  1.0
[/CIF]
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