The material described by CsVO3 crystallizes in the orthorhombic Pbcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one V(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one V(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.451
_cell_length_b   5.794
_cell_length_c   12.271
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.562
_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  0.083  0.750  0.597  1.0
  Cs  Cs1  1  0.083  0.250  0.903  1.0
  Cs  Cs2  1  0.917  0.250  0.403  1.0
  Cs  Cs3  1  0.917  0.750  0.097  1.0
  V  V4  1  0.549  0.750  0.828  1.0
  V  V5  1  0.549  0.250  0.672  1.0
  V  V6  1  0.451  0.250  0.172  1.0
  V  V7  1  0.451  0.750  0.328  1.0
  O  O8  1  0.850  0.750  0.847  1.0
  O  O9  1  0.850  0.250  0.653  1.0
  O  O10  1  0.150  0.250  0.153  1.0
  O  O11  1  0.150  0.750  0.347  1.0
  O  O12  1  0.409  0.750  0.947  1.0
  O  O13  1  0.409  0.250  0.553  1.0
  O  O14  1  0.591  0.250  0.053  1.0
  O  O15  1  0.591  0.750  0.447  1.0
  O  O16  1  0.457  0.000  0.750  1.0
  O  O17  1  0.543  0.500  0.250  1.0
  O  O18  1  0.543  0.000  0.250  1.0
  O  O19  1  0.457  0.500  0.750  1.0
[/CIF]
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The material described by CsVO3 crystallizes in the orthorhombic Pbcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one V(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one V(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.451
_cell_length_b   5.794
_cell_length_c   12.271
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.562
_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  0.083  0.750  0.597  1.0
  Cs  Cs1  1  0.083  0.250  0.903  1.0
  Cs  Cs2  1  0.917  0.250  0.403  1.0
  Cs  Cs3  1  0.917  0.750  0.097  1.0
  V  V4  1  0.549  0.750  0.828  1.0
  V  V5  1  0.549  0.250  0.672  1.0
  V  V6  1  0.451  0.250  0.172  1.0
  V  V7  1  0.451  0.750  0.328  1.0
  O  O8  1  0.850  0.750  0.847  1.0
  O  O9  1  0.850  0.250  0.653  1.0
  O  O10  1  0.150  0.250  0.153  1.0
  O  O11  1  0.150  0.750  0.347  1.0
  O  O12  1  0.409  0.750  0.947  1.0
  O  O13  1  0.409  0.250  0.553  1.0
  O  O14  1  0.591  0.250  0.053  1.0
  O  O15  1  0.591  0.750  0.447  1.0
  O  O16  1  0.457  0.000  0.750  1.0
  O  O17  1  0.543  0.500  0.250  1.0
  O  O18  1  0.543  0.000  0.250  1.0
  O  O19  1  0.457  0.500  0.750  1.0
[/CIF]
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