The material described by CsVSeO5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(9), two equivalent O(6), and two equivalent O(7) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one O(10), one O(3), one O(5), one O(6), one O(9), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(10), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(10), one O(4), and one O(5) atom. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(8), and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one V(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Cs(2), one V(1), and one Se(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one V(1), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cs(2), one V(1), and one Se(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Cs(2), two equivalent Cs(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(2) and one Se(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one V(2), and one Se(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one V(2), and one Se(1) atom. is represented by the CIF file [CIF]
data_CsVSeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.908
_cell_length_b   7.896
_cell_length_c   9.477
_cell_angle_alpha   87.388
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.208
_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  0.992  0.879  0.390  1.0
  Cs  Cs1  1  0.492  0.121  0.610  1.0
  Cs  Cs2  1  0.257  0.407  0.134  1.0
  Cs  Cs3  1  0.757  0.593  0.866  1.0
  V  V4  1  0.299  0.579  0.732  1.0
  V  V5  1  0.799  0.421  0.268  1.0
  V  V6  1  0.431  0.929  0.235  1.0
  V  V7  1  0.931  0.071  0.765  1.0
  Se  Se8  1  0.001  0.379  0.552  1.0
  Se  Se9  1  0.501  0.621  0.448  1.0
  Se  Se10  1  0.720  0.117  0.071  1.0
  Se  Se11  1  0.220  0.883  0.929  1.0
  O  O12  1  0.893  0.568  0.170  1.0
  O  O13  1  0.393  0.432  0.830  1.0
  O  O14  1  0.160  0.687  0.874  1.0
  O  O15  1  0.660  0.313  0.126  1.0
  O  O16  1  0.928  0.256  0.290  1.0
  O  O17  1  0.428  0.744  0.710  1.0
  O  O18  1  0.862  0.506  0.456  1.0
  O  O19  1  0.362  0.494  0.544  1.0
  O  O20  1  0.067  0.526  0.667  1.0
  O  O21  1  0.567  0.474  0.333  1.0
  O  O22  1  0.329  0.080  0.310  1.0
  O  O23  1  0.829  0.920  0.690  1.0
  O  O24  1  0.121  0.084  0.689  1.0
  O  O25  1  0.621  0.916  0.311  1.0
  O  O26  1  0.520  0.027  0.057  1.0
  O  O27  1  0.020  0.973  0.943  1.0
  O  O28  1  0.258  0.830  0.101  1.0
  O  O29  1  0.758  0.170  0.899  1.0
  O  O30  1  0.353  0.724  0.340  1.0
  O  O31  1  0.853  0.276  0.660  1.0
[/CIF]
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The material described by CsVSeO5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(3), one O(4), one O(9), two equivalent O(6), and two equivalent O(7) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one O(10), one O(3), one O(5), one O(6), one O(9), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(10), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(10), one O(4), and one O(5) atom. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(8), and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one V(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Cs(2), one V(1), and one Se(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one V(1), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cs(2), one V(1), and one Se(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Cs(2), two equivalent Cs(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(2) and one Se(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one V(2), and one Se(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one V(2), and one Se(1) atom. is represented by the CIF file [CIF]
data_CsVSeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.908
_cell_length_b   7.896
_cell_length_c   9.477
_cell_angle_alpha   87.388
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.208
_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  0.992  0.879  0.390  1.0
  Cs  Cs1  1  0.492  0.121  0.610  1.0
  Cs  Cs2  1  0.257  0.407  0.134  1.0
  Cs  Cs3  1  0.757  0.593  0.866  1.0
  V  V4  1  0.299  0.579  0.732  1.0
  V  V5  1  0.799  0.421  0.268  1.0
  V  V6  1  0.431  0.929  0.235  1.0
  V  V7  1  0.931  0.071  0.765  1.0
  Se  Se8  1  0.001  0.379  0.552  1.0
  Se  Se9  1  0.501  0.621  0.448  1.0
  Se  Se10  1  0.720  0.117  0.071  1.0
  Se  Se11  1  0.220  0.883  0.929  1.0
  O  O12  1  0.893  0.568  0.170  1.0
  O  O13  1  0.393  0.432  0.830  1.0
  O  O14  1  0.160  0.687  0.874  1.0
  O  O15  1  0.660  0.313  0.126  1.0
  O  O16  1  0.928  0.256  0.290  1.0
  O  O17  1  0.428  0.744  0.710  1.0
  O  O18  1  0.862  0.506  0.456  1.0
  O  O19  1  0.362  0.494  0.544  1.0
  O  O20  1  0.067  0.526  0.667  1.0
  O  O21  1  0.567  0.474  0.333  1.0
  O  O22  1  0.329  0.080  0.310  1.0
  O  O23  1  0.829  0.920  0.690  1.0
  O  O24  1  0.121  0.084  0.689  1.0
  O  O25  1  0.621  0.916  0.311  1.0
  O  O26  1  0.520  0.027  0.057  1.0
  O  O27  1  0.020  0.973  0.943  1.0
  O  O28  1  0.258  0.830  0.101  1.0
  O  O29  1  0.758  0.170  0.899  1.0
  O  O30  1  0.353  0.724  0.340  1.0
  O  O31  1  0.853  0.276  0.660  1.0
[/CIF]
.