The material described by ScVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent V(1) atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_ScVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   7.817
_cell_length_c   5.109
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.775
_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
  Sc  Sc0  1  0.061  0.250  0.981  1.0
  Sc  Sc1  1  0.439  0.750  0.481  1.0
  Sc  Sc2  1  0.561  0.250  0.519  1.0
  Sc  Sc3  1  0.939  0.750  0.019  1.0
  V  V4  1  1.000  0.000  0.500  1.0
  V  V5  1  1.000  0.500  0.500  1.0
  V  V6  1  0.500  1.000  0.000  1.0
  V  V7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.074  0.750  0.645  1.0
  O  O9  1  0.192  0.575  0.184  1.0
  O  O10  1  0.192  0.925  0.184  1.0
  O  O11  1  0.308  0.075  0.684  1.0
  O  O12  1  0.308  0.425  0.684  1.0
  O  O13  1  0.426  0.250  0.145  1.0
  O  O14  1  0.574  0.750  0.855  1.0
  O  O15  1  0.692  0.575  0.316  1.0
  O  O16  1  0.692  0.925  0.316  1.0
  O  O17  1  0.808  0.075  0.816  1.0
  O  O18  1  0.808  0.425  0.816  1.0
  O  O19  1  0.926  0.250  0.355  1.0
[/CIF]
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The material described by ScVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent V(1) atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_ScVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   7.817
_cell_length_c   5.109
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.775
_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
  Sc  Sc0  1  0.061  0.250  0.981  1.0
  Sc  Sc1  1  0.439  0.750  0.481  1.0
  Sc  Sc2  1  0.561  0.250  0.519  1.0
  Sc  Sc3  1  0.939  0.750  0.019  1.0
  V  V4  1  1.000  0.000  0.500  1.0
  V  V5  1  1.000  0.500  0.500  1.0
  V  V6  1  0.500  1.000  0.000  1.0
  V  V7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.074  0.750  0.645  1.0
  O  O9  1  0.192  0.575  0.184  1.0
  O  O10  1  0.192  0.925  0.184  1.0
  O  O11  1  0.308  0.075  0.684  1.0
  O  O12  1  0.308  0.425  0.684  1.0
  O  O13  1  0.426  0.250  0.145  1.0
  O  O14  1  0.574  0.750  0.855  1.0
  O  O15  1  0.692  0.575  0.316  1.0
  O  O16  1  0.692  0.925  0.316  1.0
  O  O17  1  0.808  0.075  0.816  1.0
  O  O18  1  0.808  0.425  0.816  1.0
  O  O19  1  0.926  0.250  0.355  1.0
[/CIF]
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