The material described by Li3V2(FeO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent Fe sites. In the first Fe site, 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one V(2), and one Fe(1) atom to form OLi2V2Fe square pyramids that share corners with two equivalent O(2)Li2VFe2 square pyramids, corners with two equivalent O(3)Li2VFe2 square pyramids, corners with five equivalent O(1)Li2V2Fe square pyramids, edges with four equivalent O(4)Li3V2Fe octahedra, edges with two equivalent O(2)Li2VFe2 square pyramids, and edges with two equivalent O(3)Li2VFe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one V(2), one Fe(1), and one Fe(2) atom to form OLi2VFe2 square pyramids that share corners with two equivalent O(1)Li2V2Fe square pyramids, corners with two equivalent O(3)Li2VFe2 square pyramids, corners with five equivalent O(2)Li2VFe2 square pyramids, edges with four equivalent O(4)Li3V2Fe octahedra, edges with two equivalent O(1)Li2V2Fe square pyramids, and edges with two equivalent O(3)Li2VFe2 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one V(1), one Fe(1), and one Fe(2) atom to form OLi2VFe2 square pyramids that share corners with two equivalent O(1)Li2V2Fe square pyramids, corners with two equivalent O(2)Li2VFe2 square pyramids, corners with five equivalent O(3)Li2VFe2 square pyramids, edges with four equivalent O(4)Li3V2Fe octahedra, edges with two equivalent O(1)Li2V2Fe square pyramids, and edges with two equivalent O(2)Li2VFe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Fe(2) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(4)Li3V2Fe octahedra, edges with four equivalent O(1)Li2V2Fe square pyramids, edges with four equivalent O(2)Li2VFe2 square pyramids, and edges with four equivalent O(3)Li2VFe2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3V2(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.944
_cell_length_b   5.947
_cell_length_c   5.969
_cell_angle_alpha   60.426
_cell_angle_beta   60.497
_cell_angle_gamma   60.517
_symmetry_Int_Tables_number   1
_cell_volume   150.825
_cell_formula_units_Z   1
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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.229  0.231  0.285  1.0
  O  O8  1  0.754  0.760  0.269  1.0
  O  O9  1  0.758  0.221  0.265  1.0
  O  O10  1  0.768  0.233  0.746  1.0
  O  O11  1  0.232  0.767  0.254  1.0
  O  O12  1  0.242  0.779  0.735  1.0
  O  O13  1  0.246  0.240  0.731  1.0
  O  O14  1  0.771  0.769  0.715  1.0
[/CIF]
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The material described by Li3V2(FeO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent Fe sites. In the first Fe site, 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one V(2), and one Fe(1) atom to form OLi2V2Fe square pyramids that share corners with two equivalent O(2)Li2VFe2 square pyramids, corners with two equivalent O(3)Li2VFe2 square pyramids, corners with five equivalent O(1)Li2V2Fe square pyramids, edges with four equivalent O(4)Li3V2Fe octahedra, edges with two equivalent O(2)Li2VFe2 square pyramids, and edges with two equivalent O(3)Li2VFe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one V(2), one Fe(1), and one Fe(2) atom to form OLi2VFe2 square pyramids that share corners with two equivalent O(1)Li2V2Fe square pyramids, corners with two equivalent O(3)Li2VFe2 square pyramids, corners with five equivalent O(2)Li2VFe2 square pyramids, edges with four equivalent O(4)Li3V2Fe octahedra, edges with two equivalent O(1)Li2V2Fe square pyramids, and edges with two equivalent O(3)Li2VFe2 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one V(1), one Fe(1), and one Fe(2) atom to form OLi2VFe2 square pyramids that share corners with two equivalent O(1)Li2V2Fe square pyramids, corners with two equivalent O(2)Li2VFe2 square pyramids, corners with five equivalent O(3)Li2VFe2 square pyramids, edges with four equivalent O(4)Li3V2Fe octahedra, edges with two equivalent O(1)Li2V2Fe square pyramids, and edges with two equivalent O(2)Li2VFe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Fe(2) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(4)Li3V2Fe octahedra, edges with four equivalent O(1)Li2V2Fe square pyramids, edges with four equivalent O(2)Li2VFe2 square pyramids, and edges with four equivalent O(3)Li2VFe2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3V2(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.944
_cell_length_b   5.947
_cell_length_c   5.969
_cell_angle_alpha   60.426
_cell_angle_beta   60.497
_cell_angle_gamma   60.517
_symmetry_Int_Tables_number   1
_cell_volume   150.825
_cell_formula_units_Z   1
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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.229  0.231  0.285  1.0
  O  O8  1  0.754  0.760  0.269  1.0
  O  O9  1  0.758  0.221  0.265  1.0
  O  O10  1  0.768  0.233  0.746  1.0
  O  O11  1  0.232  0.767  0.254  1.0
  O  O12  1  0.242  0.779  0.735  1.0
  O  O13  1  0.246  0.240  0.731  1.0
  O  O14  1  0.771  0.769  0.715  1.0
[/CIF]
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