The material described by Li3V3(FeO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. There are two inequivalent V sites. In the first V site, V(1) 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 two equivalent Li(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), two equivalent V(2), and one Fe(1) atom to form OLiV3Fe square pyramids that share  a cornercorner with one O(1)LiV3Fe square pyramid, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(5)Li3VFe square pyramids,  an edgeedge with one O(3)Li3Fe2 square pyramid,  an edgeedge with one O(5)Li3VFe square pyramid,  an edgeedge with one O(1)LiV3Fe square pyramid, and edges with three equivalent O(4)Li2V2Fe square pyramids. In the second O site, O(2) is bonded in a see-saw-like geometry to one V(1), two equivalent V(2), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi3Fe2 square pyramids that share  a cornercorner with one O(3)Li3Fe2 square pyramid, corners with two equivalent O(4)Li2V2Fe square pyramids, corners with two equivalent O(5)Li3VFe square pyramids, corners with two equivalent O(1)LiV3Fe square pyramids,  an edgeedge with one O(1)LiV3Fe square pyramid, edges with two equivalent O(4)Li2V2Fe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, and edges with three equivalent O(5)Li3VFe square pyramids. In the fourth O site, O(4) 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(4)Li2V2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with two equivalent O(5)Li3VFe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, edges with two equivalent O(5)Li3VFe square pyramids, and edges with three equivalent O(1)LiV3Fe square pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one V(2), and one Fe(1) atom to form distorted OLi3VFe square pyramids that share  a cornercorner with one O(5)Li3VFe square pyramid, corners with two equivalent O(4)Li2V2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(1)LiV3Fe square pyramids,  an edgeedge with one O(5)Li3VFe square pyramid,  an edgeedge with one O(1)LiV3Fe square pyramid, edges with two equivalent O(4)Li2V2Fe square pyramids, and edges with three equivalent O(3)Li3Fe2 square pyramids. is represented by the CIF card [CIF]
data_Li3V3(FeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.135
_cell_length_b   5.220
_cell_length_c   7.963
_cell_angle_alpha   72.041
_cell_angle_beta   72.157
_cell_angle_gamma   78.591
_symmetry_Int_Tables_number   1
_cell_volume   192.037
_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  0.189  0.482  0.593  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.811  0.518  0.407  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.313  0.997  0.887  1.0
  V  V5  1  0.687  0.003  0.113  1.0
  Fe  Fe6  1  0.101  0.004  0.312  1.0
  Fe  Fe7  1  0.899  0.996  0.688  1.0
  O  O8  1  0.042  0.783  0.132  1.0
  O  O9  1  0.332  0.212  0.052  1.0
  O  O10  1  0.116  0.224  0.471  1.0
  O  O11  1  0.215  0.747  0.778  1.0
  O  O12  1  0.484  0.806  0.321  1.0
  O  O13  1  0.516  0.194  0.679  1.0
  O  O14  1  0.785  0.253  0.222  1.0
  O  O15  1  0.884  0.776  0.529  1.0
  O  O16  1  0.668  0.788  0.948  1.0
  O  O17  1  0.958  0.217  0.868  1.0
[/CIF]
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The material described by Li3V3(FeO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. There are two inequivalent V sites. In the first V site, V(1) 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 two equivalent Li(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), two equivalent V(2), and one Fe(1) atom to form OLiV3Fe square pyramids that share  a cornercorner with one O(1)LiV3Fe square pyramid, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(5)Li3VFe square pyramids,  an edgeedge with one O(3)Li3Fe2 square pyramid,  an edgeedge with one O(5)Li3VFe square pyramid,  an edgeedge with one O(1)LiV3Fe square pyramid, and edges with three equivalent O(4)Li2V2Fe square pyramids. In the second O site, O(2) is bonded in a see-saw-like geometry to one V(1), two equivalent V(2), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi3Fe2 square pyramids that share  a cornercorner with one O(3)Li3Fe2 square pyramid, corners with two equivalent O(4)Li2V2Fe square pyramids, corners with two equivalent O(5)Li3VFe square pyramids, corners with two equivalent O(1)LiV3Fe square pyramids,  an edgeedge with one O(1)LiV3Fe square pyramid, edges with two equivalent O(4)Li2V2Fe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, and edges with three equivalent O(5)Li3VFe square pyramids. In the fourth O site, O(4) 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(4)Li2V2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with two equivalent O(5)Li3VFe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, edges with two equivalent O(5)Li3VFe square pyramids, and edges with three equivalent O(1)LiV3Fe square pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one V(2), and one Fe(1) atom to form distorted OLi3VFe square pyramids that share  a cornercorner with one O(5)Li3VFe square pyramid, corners with two equivalent O(4)Li2V2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(1)LiV3Fe square pyramids,  an edgeedge with one O(5)Li3VFe square pyramid,  an edgeedge with one O(1)LiV3Fe square pyramid, edges with two equivalent O(4)Li2V2Fe square pyramids, and edges with three equivalent O(3)Li3Fe2 square pyramids. is represented by the CIF card [CIF]
data_Li3V3(FeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.135
_cell_length_b   5.220
_cell_length_c   7.963
_cell_angle_alpha   72.041
_cell_angle_beta   72.157
_cell_angle_gamma   78.591
_symmetry_Int_Tables_number   1
_cell_volume   192.037
_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  0.189  0.482  0.593  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.811  0.518  0.407  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.313  0.997  0.887  1.0
  V  V5  1  0.687  0.003  0.113  1.0
  Fe  Fe6  1  0.101  0.004  0.312  1.0
  Fe  Fe7  1  0.899  0.996  0.688  1.0
  O  O8  1  0.042  0.783  0.132  1.0
  O  O9  1  0.332  0.212  0.052  1.0
  O  O10  1  0.116  0.224  0.471  1.0
  O  O11  1  0.215  0.747  0.778  1.0
  O  O12  1  0.484  0.806  0.321  1.0
  O  O13  1  0.516  0.194  0.679  1.0
  O  O14  1  0.785  0.253  0.222  1.0
  O  O15  1  0.884  0.776  0.529  1.0
  O  O16  1  0.668  0.788  0.948  1.0
  O  O17  1  0.958  0.217  0.868  1.0
[/CIF]
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