The material structure described by YV3Se2O8Cl crystallizes in the monoclinic P2_1/m space group. Y(1) is bonded in a body-centered cubic geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(4), and two equivalent Cl(1) atoms. In the second V site, V(2) is bonded in a 4-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent Cl(1) atoms. In the third V site, V(3) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(3), and one O(6) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(4) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(3) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one V(3), and two equivalent V(1) atoms to form a mixture of edge and corner-sharing OYV3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Y(1), one V(3), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Y(1), one V(3), and one Se(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Y(1), one V(1), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Y(1), one V(2), and one Se(2) atom. In the sixth O site, O(6) is bonded to one Y(1), one V(3), and two equivalent V(2) atoms to form a mixture of edge and corner-sharing OYV3 tetrahedra. Cl(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_YV3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.686
_cell_length_b   7.246
_cell_length_c   9.744
_cell_angle_alpha   89.786
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   472.111
_cell_formula_units_Z   2
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  0.750  0.269  0.251  1.0
  Y  Y1  1  0.250  0.731  0.749  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.250  0.201  0.751  1.0
  V  V6  1  0.750  0.799  0.249  1.0
  V  V7  1  0.000  0.000  0.500  1.0
  Se  Se8  1  0.250  0.411  0.065  1.0
  Se  Se9  1  0.750  0.589  0.935  1.0
  Se  Se10  1  0.250  0.413  0.436  1.0
  Se  Se11  1  0.750  0.587  0.564  1.0
  Cl  Cl12  1  0.750  0.119  0.742  1.0
  Cl  Cl13  1  0.250  0.881  0.258  1.0
  O  O14  1  0.750  0.015  0.116  1.0
  O  O15  1  0.750  0.569  0.114  1.0
  O  O16  1  0.250  0.426  0.615  1.0
  O  O17  1  0.455  0.265  0.091  1.0
  O  O18  1  0.545  0.730  0.589  1.0
  O  O19  1  0.955  0.730  0.589  1.0
  O  O20  1  0.250  0.985  0.884  1.0
  O  O21  1  0.045  0.265  0.091  1.0
  O  O22  1  0.045  0.270  0.411  1.0
  O  O23  1  0.955  0.735  0.909  1.0
  O  O24  1  0.750  0.018  0.381  1.0
  O  O25  1  0.250  0.982  0.619  1.0
  O  O26  1  0.545  0.735  0.909  1.0
  O  O27  1  0.455  0.270  0.411  1.0
  O  O28  1  0.250  0.431  0.886  1.0
  O  O29  1  0.750  0.574  0.385  1.0
[/CIF]
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The material structure described by YV3Se2O8Cl crystallizes in the monoclinic P2_1/m space group. Y(1) is bonded in a body-centered cubic geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(4), and two equivalent Cl(1) atoms. In the second V site, V(2) is bonded in a 4-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent Cl(1) atoms. In the third V site, V(3) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(3), and one O(6) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(4) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(3) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one V(3), and two equivalent V(1) atoms to form a mixture of edge and corner-sharing OYV3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Y(1), one V(3), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Y(1), one V(3), and one Se(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Y(1), one V(1), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Y(1), one V(2), and one Se(2) atom. In the sixth O site, O(6) is bonded to one Y(1), one V(3), and two equivalent V(2) atoms to form a mixture of edge and corner-sharing OYV3 tetrahedra. Cl(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_YV3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.686
_cell_length_b   7.246
_cell_length_c   9.744
_cell_angle_alpha   89.786
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   472.111
_cell_formula_units_Z   2
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  0.750  0.269  0.251  1.0
  Y  Y1  1  0.250  0.731  0.749  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.250  0.201  0.751  1.0
  V  V6  1  0.750  0.799  0.249  1.0
  V  V7  1  0.000  0.000  0.500  1.0
  Se  Se8  1  0.250  0.411  0.065  1.0
  Se  Se9  1  0.750  0.589  0.935  1.0
  Se  Se10  1  0.250  0.413  0.436  1.0
  Se  Se11  1  0.750  0.587  0.564  1.0
  Cl  Cl12  1  0.750  0.119  0.742  1.0
  Cl  Cl13  1  0.250  0.881  0.258  1.0
  O  O14  1  0.750  0.015  0.116  1.0
  O  O15  1  0.750  0.569  0.114  1.0
  O  O16  1  0.250  0.426  0.615  1.0
  O  O17  1  0.455  0.265  0.091  1.0
  O  O18  1  0.545  0.730  0.589  1.0
  O  O19  1  0.955  0.730  0.589  1.0
  O  O20  1  0.250  0.985  0.884  1.0
  O  O21  1  0.045  0.265  0.091  1.0
  O  O22  1  0.045  0.270  0.411  1.0
  O  O23  1  0.955  0.735  0.909  1.0
  O  O24  1  0.750  0.018  0.381  1.0
  O  O25  1  0.250  0.982  0.619  1.0
  O  O26  1  0.545  0.735  0.909  1.0
  O  O27  1  0.455  0.270  0.411  1.0
  O  O28  1  0.250  0.431  0.886  1.0
  O  O29  1  0.750  0.574  0.385  1.0
[/CIF]
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