The material described by Li4Fe(SiO4)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(3), one O(4), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-66°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 68°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Si(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 trigonal pyramids. 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  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Fe(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLi2FeSi trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Si(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLi2FeSi trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_Li4Fe(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.854
_cell_length_b   5.444
_cell_length_c   6.156
_cell_angle_alpha   97.004
_cell_angle_beta   91.964
_cell_angle_gamma   98.395
_symmetry_Int_Tables_number   1
_cell_volume   159.517
_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
  Fe  Fe0  1  0.000  1.000  1.000  1.0
  Li  Li1  1  0.166  0.297  0.527  1.0
  Li  Li2  1  0.834  0.703  0.473  1.0
  Li  Li3  1  0.224  0.531  0.186  1.0
  Li  Li4  1  0.776  0.469  0.814  1.0
  O  O5  1  0.176  0.704  0.929  1.0
  O  O6  1  0.824  0.296  0.071  1.0
  O  O7  1  0.243  0.671  0.492  1.0
  O  O8  1  0.757  0.329  0.508  1.0
  O  O9  1  0.310  0.180  0.233  1.0
  O  O10  1  0.690  0.820  0.767  1.0
  O  O11  1  0.244  0.102  0.770  1.0
  O  O12  1  0.756  0.898  0.230  1.0
  Si  Si13  1  0.358  0.824  0.726  1.0
  Si  Si14  1  0.642  0.176  0.274  1.0
[/CIF]
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The material described by Li4Fe(SiO4)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(3), one O(4), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-66°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 68°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Si(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 trigonal pyramids. 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  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Fe(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLi2FeSi trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Si(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLi2FeSi trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_Li4Fe(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.854
_cell_length_b   5.444
_cell_length_c   6.156
_cell_angle_alpha   97.004
_cell_angle_beta   91.964
_cell_angle_gamma   98.395
_symmetry_Int_Tables_number   1
_cell_volume   159.517
_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
  Fe  Fe0  1  0.000  1.000  1.000  1.0
  Li  Li1  1  0.166  0.297  0.527  1.0
  Li  Li2  1  0.834  0.703  0.473  1.0
  Li  Li3  1  0.224  0.531  0.186  1.0
  Li  Li4  1  0.776  0.469  0.814  1.0
  O  O5  1  0.176  0.704  0.929  1.0
  O  O6  1  0.824  0.296  0.071  1.0
  O  O7  1  0.243  0.671  0.492  1.0
  O  O8  1  0.757  0.329  0.508  1.0
  O  O9  1  0.310  0.180  0.233  1.0
  O  O10  1  0.690  0.820  0.767  1.0
  O  O11  1  0.244  0.102  0.770  1.0
  O  O12  1  0.756  0.898  0.230  1.0
  Si  Si13  1  0.358  0.824  0.726  1.0
  Si  Si14  1  0.642  0.176  0.274  1.0
[/CIF]
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