The material described by LiFeSiO4 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and corners with six equivalent Si(1)O4 tetrahedra. In the third Li site, Li(3) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-72°. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.782
_cell_length_b   8.782
_cell_length_c   8.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   554.452
_cell_formula_units_Z   6
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  0.333  0.667  0.985  1.0
  Li  Li1  1  0.333  0.667  0.551  1.0
  Li  Li2  1  0.000  0.000  0.816  1.0
  Li  Li3  1  0.000  0.000  0.316  1.0
  Li  Li4  1  0.667  0.333  0.485  1.0
  Li  Li5  1  0.667  0.333  0.051  1.0
  Fe  Fe6  1  0.045  0.687  0.264  1.0
  Fe  Fe7  1  0.313  0.358  0.264  1.0
  Fe  Fe8  1  0.642  0.955  0.264  1.0
  Fe  Fe9  1  0.358  0.045  0.764  1.0
  Fe  Fe10  1  0.687  0.642  0.764  1.0
  Fe  Fe11  1  0.955  0.313  0.764  1.0
  Si  Si12  1  0.040  0.684  0.882  1.0
  Si  Si13  1  0.316  0.356  0.882  1.0
  Si  Si14  1  0.644  0.960  0.882  1.0
  Si  Si15  1  0.356  0.040  0.382  1.0
  Si  Si16  1  0.684  0.644  0.382  1.0
  Si  Si17  1  0.960  0.316  0.382  1.0
  O  O18  1  0.112  0.873  0.787  1.0
  O  O19  1  0.143  0.724  0.056  1.0
  O  O20  1  0.098  0.559  0.783  1.0
  O  O21  1  0.241  0.824  0.404  1.0
  O  O22  1  0.176  0.417  0.404  1.0
  O  O23  1  0.127  0.239  0.787  1.0
  O  O24  1  0.460  0.902  0.783  1.0
  O  O25  1  0.276  0.419  0.056  1.0
  O  O26  1  0.581  0.857  0.056  1.0
  O  O27  1  0.239  0.112  0.287  1.0
  O  O28  1  0.441  0.540  0.783  1.0
  O  O29  1  0.583  0.759  0.404  1.0
  O  O30  1  0.417  0.241  0.904  1.0
  O  O31  1  0.559  0.460  0.283  1.0
  O  O32  1  0.761  0.888  0.787  1.0
  O  O33  1  0.419  0.143  0.556  1.0
  O  O34  1  0.724  0.581  0.556  1.0
  O  O35  1  0.540  0.098  0.283  1.0
  O  O36  1  0.873  0.761  0.287  1.0
  O  O37  1  0.824  0.583  0.904  1.0
  O  O38  1  0.759  0.176  0.904  1.0
  O  O39  1  0.902  0.441  0.283  1.0
  O  O40  1  0.857  0.276  0.556  1.0
  O  O41  1  0.888  0.127  0.287  1.0
[/CIF]
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The material described by LiFeSiO4 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and corners with six equivalent Si(1)O4 tetrahedra. In the third Li site, Li(3) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-72°. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.782
_cell_length_b   8.782
_cell_length_c   8.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   554.452
_cell_formula_units_Z   6
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  0.333  0.667  0.985  1.0
  Li  Li1  1  0.333  0.667  0.551  1.0
  Li  Li2  1  0.000  0.000  0.816  1.0
  Li  Li3  1  0.000  0.000  0.316  1.0
  Li  Li4  1  0.667  0.333  0.485  1.0
  Li  Li5  1  0.667  0.333  0.051  1.0
  Fe  Fe6  1  0.045  0.687  0.264  1.0
  Fe  Fe7  1  0.313  0.358  0.264  1.0
  Fe  Fe8  1  0.642  0.955  0.264  1.0
  Fe  Fe9  1  0.358  0.045  0.764  1.0
  Fe  Fe10  1  0.687  0.642  0.764  1.0
  Fe  Fe11  1  0.955  0.313  0.764  1.0
  Si  Si12  1  0.040  0.684  0.882  1.0
  Si  Si13  1  0.316  0.356  0.882  1.0
  Si  Si14  1  0.644  0.960  0.882  1.0
  Si  Si15  1  0.356  0.040  0.382  1.0
  Si  Si16  1  0.684  0.644  0.382  1.0
  Si  Si17  1  0.960  0.316  0.382  1.0
  O  O18  1  0.112  0.873  0.787  1.0
  O  O19  1  0.143  0.724  0.056  1.0
  O  O20  1  0.098  0.559  0.783  1.0
  O  O21  1  0.241  0.824  0.404  1.0
  O  O22  1  0.176  0.417  0.404  1.0
  O  O23  1  0.127  0.239  0.787  1.0
  O  O24  1  0.460  0.902  0.783  1.0
  O  O25  1  0.276  0.419  0.056  1.0
  O  O26  1  0.581  0.857  0.056  1.0
  O  O27  1  0.239  0.112  0.287  1.0
  O  O28  1  0.441  0.540  0.783  1.0
  O  O29  1  0.583  0.759  0.404  1.0
  O  O30  1  0.417  0.241  0.904  1.0
  O  O31  1  0.559  0.460  0.283  1.0
  O  O32  1  0.761  0.888  0.787  1.0
  O  O33  1  0.419  0.143  0.556  1.0
  O  O34  1  0.724  0.581  0.556  1.0
  O  O35  1  0.540  0.098  0.283  1.0
  O  O36  1  0.873  0.761  0.287  1.0
  O  O37  1  0.824  0.583  0.904  1.0
  O  O38  1  0.759  0.176  0.904  1.0
  O  O39  1  0.902  0.441  0.283  1.0
  O  O40  1  0.857  0.276  0.556  1.0
  O  O41  1  0.888  0.127  0.287  1.0
[/CIF]
.