The compound described by LiFeSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. 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 Fe(1)O6 octahedra and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one Si(1) atom to form distorted corner-sharing OLi2FeSi trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.779
_cell_length_b   6.223
_cell_length_c   10.354
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.957
_cell_formula_units_Z   4
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  0.981  0.032  0.034  1.0
  Li  Li1  1  0.019  0.532  0.466  1.0
  Li  Li2  1  0.519  0.968  0.534  1.0
  Li  Li3  1  0.481  0.468  0.966  1.0
  Fe  Fe4  1  0.498  0.769  0.245  1.0
  Fe  Fe5  1  0.502  0.269  0.255  1.0
  Fe  Fe6  1  0.002  0.231  0.745  1.0
  Fe  Fe7  1  0.998  0.731  0.755  1.0
  Si  Si8  1  0.917  0.518  0.161  1.0
  Si  Si9  1  0.083  0.018  0.339  1.0
  Si  Si10  1  0.583  0.482  0.661  1.0
  Si  Si11  1  0.417  0.982  0.839  1.0
  O  O12  1  0.781  0.741  0.103  1.0
  O  O13  1  0.771  0.301  0.100  1.0
  O  O14  1  0.261  0.515  0.168  1.0
  O  O15  1  0.247  0.018  0.191  1.0
  O  O16  1  0.753  0.518  0.309  1.0
  O  O17  1  0.739  0.015  0.332  1.0
  O  O18  1  0.229  0.801  0.400  1.0
  O  O19  1  0.219  0.241  0.397  1.0
  O  O20  1  0.719  0.259  0.603  1.0
  O  O21  1  0.729  0.699  0.600  1.0
  O  O22  1  0.239  0.485  0.668  1.0
  O  O23  1  0.253  0.982  0.691  1.0
  O  O24  1  0.747  0.482  0.809  1.0
  O  O25  1  0.761  0.985  0.832  1.0
  O  O26  1  0.271  0.199  0.900  1.0
  O  O27  1  0.281  0.759  0.897  1.0
[/CIF]
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The compound described by LiFeSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. 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 Fe(1)O6 octahedra and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one Si(1) atom to form distorted corner-sharing OLi2FeSi trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.779
_cell_length_b   6.223
_cell_length_c   10.354
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.957
_cell_formula_units_Z   4
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  0.981  0.032  0.034  1.0
  Li  Li1  1  0.019  0.532  0.466  1.0
  Li  Li2  1  0.519  0.968  0.534  1.0
  Li  Li3  1  0.481  0.468  0.966  1.0
  Fe  Fe4  1  0.498  0.769  0.245  1.0
  Fe  Fe5  1  0.502  0.269  0.255  1.0
  Fe  Fe6  1  0.002  0.231  0.745  1.0
  Fe  Fe7  1  0.998  0.731  0.755  1.0
  Si  Si8  1  0.917  0.518  0.161  1.0
  Si  Si9  1  0.083  0.018  0.339  1.0
  Si  Si10  1  0.583  0.482  0.661  1.0
  Si  Si11  1  0.417  0.982  0.839  1.0
  O  O12  1  0.781  0.741  0.103  1.0
  O  O13  1  0.771  0.301  0.100  1.0
  O  O14  1  0.261  0.515  0.168  1.0
  O  O15  1  0.247  0.018  0.191  1.0
  O  O16  1  0.753  0.518  0.309  1.0
  O  O17  1  0.739  0.015  0.332  1.0
  O  O18  1  0.229  0.801  0.400  1.0
  O  O19  1  0.219  0.241  0.397  1.0
  O  O20  1  0.719  0.259  0.603  1.0
  O  O21  1  0.729  0.699  0.600  1.0
  O  O22  1  0.239  0.485  0.668  1.0
  O  O23  1  0.253  0.982  0.691  1.0
  O  O24  1  0.747  0.482  0.809  1.0
  O  O25  1  0.761  0.985  0.832  1.0
  O  O26  1  0.271  0.199  0.900  1.0
  O  O27  1  0.281  0.759  0.897  1.0
[/CIF]
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