The material structure described by LiV2FeO6 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-69°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLiVFe2 tetrahedra. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiV2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.937
_cell_length_b   6.937
_cell_length_c   5.750
_cell_angle_alpha   71.998
_cell_angle_beta   108.002
_cell_angle_gamma   103.128
_symmetry_Int_Tables_number   1
_cell_volume   247.646
_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
  Li  Li0  1  0.280  0.280  0.250  1.0
  Li  Li1  1  0.720  0.720  0.750  1.0
  V  V2  1  0.185  0.621  0.750  1.0
  V  V3  1  0.379  0.815  0.250  1.0
  V  V4  1  0.621  0.185  0.750  1.0
  V  V5  1  0.815  0.379  0.250  1.0
  Fe  Fe6  1  0.084  0.084  0.750  1.0
  Fe  Fe7  1  0.916  0.916  0.250  1.0
  O  O8  1  0.006  0.808  0.650  1.0
  O  O9  1  0.086  0.363  0.753  1.0
  O  O10  1  0.192  0.994  0.150  1.0
  O  O11  1  0.396  0.699  0.590  1.0
  O  O12  1  0.363  0.086  0.747  1.0
  O  O13  1  0.301  0.604  0.090  1.0
  O  O14  1  0.699  0.396  0.910  1.0
  O  O15  1  0.637  0.914  0.253  1.0
  O  O16  1  0.604  0.301  0.410  1.0
  O  O17  1  0.808  0.006  0.850  1.0
  O  O18  1  0.914  0.637  0.247  1.0
  O  O19  1  0.994  0.192  0.350  1.0
[/CIF]
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The material structure described by LiV2FeO6 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-69°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLiVFe2 tetrahedra. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiV2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.937
_cell_length_b   6.937
_cell_length_c   5.750
_cell_angle_alpha   71.998
_cell_angle_beta   108.002
_cell_angle_gamma   103.128
_symmetry_Int_Tables_number   1
_cell_volume   247.646
_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
  Li  Li0  1  0.280  0.280  0.250  1.0
  Li  Li1  1  0.720  0.720  0.750  1.0
  V  V2  1  0.185  0.621  0.750  1.0
  V  V3  1  0.379  0.815  0.250  1.0
  V  V4  1  0.621  0.185  0.750  1.0
  V  V5  1  0.815  0.379  0.250  1.0
  Fe  Fe6  1  0.084  0.084  0.750  1.0
  Fe  Fe7  1  0.916  0.916  0.250  1.0
  O  O8  1  0.006  0.808  0.650  1.0
  O  O9  1  0.086  0.363  0.753  1.0
  O  O10  1  0.192  0.994  0.150  1.0
  O  O11  1  0.396  0.699  0.590  1.0
  O  O12  1  0.363  0.086  0.747  1.0
  O  O13  1  0.301  0.604  0.090  1.0
  O  O14  1  0.699  0.396  0.910  1.0
  O  O15  1  0.637  0.914  0.253  1.0
  O  O16  1  0.604  0.301  0.410  1.0
  O  O17  1  0.808  0.006  0.850  1.0
  O  O18  1  0.914  0.637  0.247  1.0
  O  O19  1  0.994  0.192  0.350  1.0
[/CIF]
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