The material structure described by La2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-28°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-28°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent La(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1), one V(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2VFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   7.935
_cell_length_c   5.586
_cell_angle_alpha   90.004
_cell_angle_beta   89.987
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.053
_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
  La  La0  1  0.541  0.250  0.510  1.0
  La  La1  1  0.041  0.250  0.990  1.0
  La  La2  1  0.459  0.750  0.490  1.0
  La  La3  1  0.959  0.750  0.010  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.500  0.500  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  1.000  1.000  1.0
  O  O8  1  0.981  0.250  0.414  1.0
  O  O9  1  0.481  0.250  0.086  1.0
  O  O10  1  0.019  0.750  0.586  1.0
  O  O11  1  0.519  0.750  0.914  1.0
  O  O12  1  0.786  0.046  0.789  1.0
  O  O13  1  0.287  0.454  0.710  1.0
  O  O14  1  0.214  0.954  0.211  1.0
  O  O15  1  0.713  0.546  0.290  1.0
  O  O16  1  0.214  0.545  0.211  1.0
  O  O17  1  0.714  0.955  0.289  1.0
  O  O18  1  0.786  0.455  0.789  1.0
  O  O19  1  0.286  0.045  0.711  1.0
[/CIF]
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The material structure described by La2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-28°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-28°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent La(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1), one V(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2VFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   7.935
_cell_length_c   5.586
_cell_angle_alpha   90.004
_cell_angle_beta   89.987
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.053
_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
  La  La0  1  0.541  0.250  0.510  1.0
  La  La1  1  0.041  0.250  0.990  1.0
  La  La2  1  0.459  0.750  0.490  1.0
  La  La3  1  0.959  0.750  0.010  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.500  0.500  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  1.000  1.000  1.0
  O  O8  1  0.981  0.250  0.414  1.0
  O  O9  1  0.481  0.250  0.086  1.0
  O  O10  1  0.019  0.750  0.586  1.0
  O  O11  1  0.519  0.750  0.914  1.0
  O  O12  1  0.786  0.046  0.789  1.0
  O  O13  1  0.287  0.454  0.710  1.0
  O  O14  1  0.214  0.954  0.211  1.0
  O  O15  1  0.713  0.546  0.290  1.0
  O  O16  1  0.214  0.545  0.211  1.0
  O  O17  1  0.714  0.955  0.289  1.0
  O  O18  1  0.786  0.455  0.789  1.0
  O  O19  1  0.286  0.045  0.711  1.0
[/CIF]
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