The material structure described by CsV2O13I3 crystallizes in the orthorhombic Ima2 space group. Cs(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(6) atoms. V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a 3-coordinate geometry to one V(1), one I(1), and one I(2) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1) and one I(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent V(1) atoms. In the fourth O site, O(3) is bonded in a 2-coordinate geometry to one Cs(1), one V(1), and one I(1) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Cs(1) and two equivalent I(2) atoms. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the seventh O site, O(6) is bonded in a single-bond geometry to two equivalent Cs(1) and one V(1) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(1) and one I(2) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(8) atom. In the second I site, I(2) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form distorted corner-sharing IO6 octahedra. The corner-sharing octahedral tilt angles are 45°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsV2I3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.216
_cell_length_b   9.726
_cell_length_c   9.726
_cell_angle_alpha   66.736
_cell_angle_beta   65.014
_cell_angle_gamma   65.014
_symmetry_Int_Tables_number   1
_cell_volume   615.978
_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
  Cs  Cs0  1  0.622  0.859  0.641  1.0
  Cs  Cs1  1  0.122  0.141  0.359  1.0
  V  V2  1  0.751  0.110  0.147  1.0
  V  V3  1  0.251  0.647  0.610  1.0
  V  V4  1  0.008  0.890  0.853  1.0
  V  V5  1  0.508  0.353  0.390  1.0
  I  I6  1  0.114  0.236  0.750  1.0
  I  I7  1  0.601  0.750  0.264  1.0
  I  I8  1  0.614  0.250  0.736  1.0
  I  I9  1  0.898  0.524  0.976  1.0
  I  I10  1  0.398  0.476  0.024  1.0
  I  I11  1  0.101  0.764  0.250  1.0
  O  O12  1  0.443  0.146  0.812  1.0
  O  O13  1  0.207  0.738  0.762  1.0
  O  O14  1  0.902  0.688  0.354  1.0
  O  O15  1  0.470  0.724  0.483  1.0
  O  O16  1  0.691  0.582  0.918  1.0
  O  O17  1  0.342  0.500  0.500  1.0
  O  O18  1  0.598  0.020  0.280  1.0
  O  O19  1  0.370  0.477  0.227  1.0
  O  O20  1  0.970  0.983  0.224  1.0
  O  O21  1  0.898  0.980  0.720  1.0
  O  O22  1  0.943  0.312  0.646  1.0
  O  O23  1  0.664  0.547  0.253  1.0
  O  O24  1  0.964  0.247  0.953  1.0
  O  O25  1  0.402  0.854  0.188  1.0
  O  O26  1  0.191  0.418  0.082  1.0
  O  O27  1  0.074  0.523  0.773  1.0
  O  O28  1  0.164  0.753  0.047  1.0
  O  O29  1  0.707  0.262  0.238  1.0
  O  O30  1  0.176  0.017  0.776  1.0
  O  O31  1  0.574  0.273  0.023  1.0
  O  O32  1  0.098  0.780  0.520  1.0
  O  O33  1  0.398  0.220  0.480  1.0
  O  O34  1  0.676  0.276  0.517  1.0
  O  O35  1  0.464  0.453  0.747  1.0
  O  O36  1  0.870  0.727  0.977  1.0
  O  O37  1  0.842  0.000  0.000  1.0
[/CIF]
.
The material structure described by CsV2O13I3 crystallizes in the orthorhombic Ima2 space group. Cs(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(6) atoms. V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a 3-coordinate geometry to one V(1), one I(1), and one I(2) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1) and one I(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent V(1) atoms. In the fourth O site, O(3) is bonded in a 2-coordinate geometry to one Cs(1), one V(1), and one I(1) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Cs(1) and two equivalent I(2) atoms. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the seventh O site, O(6) is bonded in a single-bond geometry to two equivalent Cs(1) and one V(1) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(1) and one I(2) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(8) atom. In the second I site, I(2) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form distorted corner-sharing IO6 octahedra. The corner-sharing octahedral tilt angles are 45°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsV2I3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.216
_cell_length_b   9.726
_cell_length_c   9.726
_cell_angle_alpha   66.736
_cell_angle_beta   65.014
_cell_angle_gamma   65.014
_symmetry_Int_Tables_number   1
_cell_volume   615.978
_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
  Cs  Cs0  1  0.622  0.859  0.641  1.0
  Cs  Cs1  1  0.122  0.141  0.359  1.0
  V  V2  1  0.751  0.110  0.147  1.0
  V  V3  1  0.251  0.647  0.610  1.0
  V  V4  1  0.008  0.890  0.853  1.0
  V  V5  1  0.508  0.353  0.390  1.0
  I  I6  1  0.114  0.236  0.750  1.0
  I  I7  1  0.601  0.750  0.264  1.0
  I  I8  1  0.614  0.250  0.736  1.0
  I  I9  1  0.898  0.524  0.976  1.0
  I  I10  1  0.398  0.476  0.024  1.0
  I  I11  1  0.101  0.764  0.250  1.0
  O  O12  1  0.443  0.146  0.812  1.0
  O  O13  1  0.207  0.738  0.762  1.0
  O  O14  1  0.902  0.688  0.354  1.0
  O  O15  1  0.470  0.724  0.483  1.0
  O  O16  1  0.691  0.582  0.918  1.0
  O  O17  1  0.342  0.500  0.500  1.0
  O  O18  1  0.598  0.020  0.280  1.0
  O  O19  1  0.370  0.477  0.227  1.0
  O  O20  1  0.970  0.983  0.224  1.0
  O  O21  1  0.898  0.980  0.720  1.0
  O  O22  1  0.943  0.312  0.646  1.0
  O  O23  1  0.664  0.547  0.253  1.0
  O  O24  1  0.964  0.247  0.953  1.0
  O  O25  1  0.402  0.854  0.188  1.0
  O  O26  1  0.191  0.418  0.082  1.0
  O  O27  1  0.074  0.523  0.773  1.0
  O  O28  1  0.164  0.753  0.047  1.0
  O  O29  1  0.707  0.262  0.238  1.0
  O  O30  1  0.176  0.017  0.776  1.0
  O  O31  1  0.574  0.273  0.023  1.0
  O  O32  1  0.098  0.780  0.520  1.0
  O  O33  1  0.398  0.220  0.480  1.0
  O  O34  1  0.676  0.276  0.517  1.0
  O  O35  1  0.464  0.453  0.747  1.0
  O  O36  1  0.870  0.727  0.977  1.0
  O  O37  1  0.842  0.000  0.000  1.0
[/CIF]
.