The material structure described by PuVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Pu(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Pu(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to two equivalent Pu(1) and two equivalent V(1) atoms to form distorted corner-sharing OPu2V2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_PuVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.761
_cell_length_c   7.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.511
_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
  Pu  Pu0  1  0.018  0.433  0.250  1.0
  Pu  Pu1  1  0.982  0.567  0.750  1.0
  Pu  Pu2  1  0.518  0.067  0.750  1.0
  Pu  Pu3  1  0.482  0.933  0.250  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.500  0.500  0.000  1.0
  V  V6  1  0.000  0.000  0.500  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.309  0.195  0.057  1.0
  O  O9  1  0.691  0.805  0.943  1.0
  O  O10  1  0.809  0.305  0.943  1.0
  O  O11  1  0.691  0.805  0.557  1.0
  O  O12  1  0.191  0.695  0.057  1.0
  O  O13  1  0.309  0.195  0.443  1.0
  O  O14  1  0.191  0.695  0.443  1.0
  O  O15  1  0.809  0.305  0.557  1.0
  O  O16  1  0.615  0.542  0.250  1.0
  O  O17  1  0.385  0.458  0.750  1.0
  O  O18  1  0.115  0.958  0.750  1.0
  O  O19  1  0.885  0.042  0.250  1.0
[/CIF]
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The material structure described by PuVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Pu(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Pu(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to two equivalent Pu(1) and two equivalent V(1) atoms to form distorted corner-sharing OPu2V2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_PuVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.761
_cell_length_c   7.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.511
_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
  Pu  Pu0  1  0.018  0.433  0.250  1.0
  Pu  Pu1  1  0.982  0.567  0.750  1.0
  Pu  Pu2  1  0.518  0.067  0.750  1.0
  Pu  Pu3  1  0.482  0.933  0.250  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.500  0.500  0.000  1.0
  V  V6  1  0.000  0.000  0.500  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.309  0.195  0.057  1.0
  O  O9  1  0.691  0.805  0.943  1.0
  O  O10  1  0.809  0.305  0.943  1.0
  O  O11  1  0.691  0.805  0.557  1.0
  O  O12  1  0.191  0.695  0.057  1.0
  O  O13  1  0.309  0.195  0.443  1.0
  O  O14  1  0.191  0.695  0.443  1.0
  O  O15  1  0.809  0.305  0.557  1.0
  O  O16  1  0.615  0.542  0.250  1.0
  O  O17  1  0.385  0.458  0.750  1.0
  O  O18  1  0.115  0.958  0.750  1.0
  O  O19  1  0.885  0.042  0.250  1.0
[/CIF]
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