The structure described by LiFe3SiPO8 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-69°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-69°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-66°. Si(1) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. P(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(3), and one Si(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Fe(3), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe3SiPO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.832
_cell_length_b   6.132
_cell_length_c   10.570
_cell_angle_alpha   90.000
_cell_angle_beta   89.929
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   313.182
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.478  0.750  0.223  1.0
  Fe  Fe3  1  0.008  0.750  0.715  1.0
  Fe  Fe4  1  0.522  0.250  0.777  1.0
  Fe  Fe5  1  0.992  0.250  0.285  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  Si  Si8  1  0.571  0.750  0.903  1.0
  Si  Si9  1  0.429  0.250  0.097  1.0
  P  P10  1  0.923  0.750  0.404  1.0
  P  P11  1  0.077  0.250  0.596  1.0
  O  O12  1  0.708  0.750  0.047  1.0
  O  O13  1  0.796  0.750  0.540  1.0
  O  O14  1  0.292  0.250  0.953  1.0
  O  O15  1  0.204  0.250  0.460  1.0
  O  O16  1  0.243  0.750  0.405  1.0
  O  O17  1  0.232  0.750  0.905  1.0
  O  O18  1  0.757  0.250  0.595  1.0
  O  O19  1  0.768  0.250  0.095  1.0
  O  O20  1  0.795  0.952  0.334  1.0
  O  O21  1  0.714  0.537  0.833  1.0
  O  O22  1  0.205  0.452  0.666  1.0
  O  O23  1  0.286  0.037  0.167  1.0
  O  O24  1  0.205  0.048  0.666  1.0
  O  O25  1  0.286  0.463  0.167  1.0
  O  O26  1  0.795  0.548  0.334  1.0
  O  O27  1  0.714  0.963  0.833  1.0
[/CIF]
.
The structure described by LiFe3SiPO8 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-69°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-69°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-66°. Si(1) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. P(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(3), and one Si(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Fe(3), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe3SiPO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.832
_cell_length_b   6.132
_cell_length_c   10.570
_cell_angle_alpha   90.000
_cell_angle_beta   89.929
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   313.182
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.478  0.750  0.223  1.0
  Fe  Fe3  1  0.008  0.750  0.715  1.0
  Fe  Fe4  1  0.522  0.250  0.777  1.0
  Fe  Fe5  1  0.992  0.250  0.285  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  Si  Si8  1  0.571  0.750  0.903  1.0
  Si  Si9  1  0.429  0.250  0.097  1.0
  P  P10  1  0.923  0.750  0.404  1.0
  P  P11  1  0.077  0.250  0.596  1.0
  O  O12  1  0.708  0.750  0.047  1.0
  O  O13  1  0.796  0.750  0.540  1.0
  O  O14  1  0.292  0.250  0.953  1.0
  O  O15  1  0.204  0.250  0.460  1.0
  O  O16  1  0.243  0.750  0.405  1.0
  O  O17  1  0.232  0.750  0.905  1.0
  O  O18  1  0.757  0.250  0.595  1.0
  O  O19  1  0.768  0.250  0.095  1.0
  O  O20  1  0.795  0.952  0.334  1.0
  O  O21  1  0.714  0.537  0.833  1.0
  O  O22  1  0.205  0.452  0.666  1.0
  O  O23  1  0.286  0.037  0.167  1.0
  O  O24  1  0.205  0.048  0.666  1.0
  O  O25  1  0.286  0.463  0.167  1.0
  O  O26  1  0.795  0.548  0.334  1.0
  O  O27  1  0.714  0.963  0.833  1.0
[/CIF]
.