The material structure described by LiFe3SiPO8 crystallizes in the monoclinic Pc space group. Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(4), one O(5), and one O(7) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids,  an edgeedge with one Si(1)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Si(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and one O(8) atom. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid and  a cornercorner with one Fe(2)O5 trigonal bipyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Si(1) atom to form distorted corner-sharing OFe3Si trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(1) atom to form distorted corner-sharing OLiFe2Si tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Fe(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 1-coordinate 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   7.166
_cell_length_b   5.564
_cell_length_c   9.839
_cell_angle_alpha   57.853
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   332.165
_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  0.305  0.818  0.996  1.0
  Li  Li1  1  0.695  0.818  0.496  1.0
  Fe  Fe2  1  0.154  0.472  0.565  1.0
  Fe  Fe3  1  0.937  0.202  0.874  1.0
  Fe  Fe4  1  0.449  0.510  0.808  1.0
  Fe  Fe5  1  0.846  0.472  0.065  1.0
  Fe  Fe6  1  0.063  0.202  0.374  1.0
  Fe  Fe7  1  0.551  0.510  0.308  1.0
  Si  Si8  1  0.988  0.774  0.267  1.0
  Si  Si9  1  0.012  0.774  0.767  1.0
  P  P10  1  0.446  0.134  0.179  1.0
  P  P11  1  0.554  0.134  0.679  1.0
  O  O12  1  0.850  0.535  0.261  1.0
  O  O13  1  0.048  0.790  0.930  1.0
  O  O14  1  0.049  0.091  0.607  1.0
  O  O15  1  0.428  0.878  0.795  1.0
  O  O16  1  0.442  0.417  0.626  1.0
  O  O17  1  0.725  0.144  0.766  1.0
  O  O18  1  0.591  0.127  0.525  1.0
  O  O19  1  0.193  0.608  0.304  1.0
  O  O20  1  0.150  0.535  0.761  1.0
  O  O21  1  0.952  0.790  0.430  1.0
  O  O22  1  0.951  0.091  0.107  1.0
  O  O23  1  0.572  0.878  0.295  1.0
  O  O24  1  0.558  0.417  0.126  1.0
  O  O25  1  0.275  0.144  0.266  1.0
  O  O26  1  0.409  0.127  0.025  1.0
  O  O27  1  0.807  0.608  0.804  1.0
[/CIF]
.
The material structure described by LiFe3SiPO8 crystallizes in the monoclinic Pc space group. Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(4), one O(5), and one O(7) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids,  an edgeedge with one Si(1)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Si(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and one O(8) atom. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid and  a cornercorner with one Fe(2)O5 trigonal bipyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Si(1) atom to form distorted corner-sharing OFe3Si trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(1) atom to form distorted corner-sharing OLiFe2Si tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Fe(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 1-coordinate 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   7.166
_cell_length_b   5.564
_cell_length_c   9.839
_cell_angle_alpha   57.853
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   332.165
_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  0.305  0.818  0.996  1.0
  Li  Li1  1  0.695  0.818  0.496  1.0
  Fe  Fe2  1  0.154  0.472  0.565  1.0
  Fe  Fe3  1  0.937  0.202  0.874  1.0
  Fe  Fe4  1  0.449  0.510  0.808  1.0
  Fe  Fe5  1  0.846  0.472  0.065  1.0
  Fe  Fe6  1  0.063  0.202  0.374  1.0
  Fe  Fe7  1  0.551  0.510  0.308  1.0
  Si  Si8  1  0.988  0.774  0.267  1.0
  Si  Si9  1  0.012  0.774  0.767  1.0
  P  P10  1  0.446  0.134  0.179  1.0
  P  P11  1  0.554  0.134  0.679  1.0
  O  O12  1  0.850  0.535  0.261  1.0
  O  O13  1  0.048  0.790  0.930  1.0
  O  O14  1  0.049  0.091  0.607  1.0
  O  O15  1  0.428  0.878  0.795  1.0
  O  O16  1  0.442  0.417  0.626  1.0
  O  O17  1  0.725  0.144  0.766  1.0
  O  O18  1  0.591  0.127  0.525  1.0
  O  O19  1  0.193  0.608  0.304  1.0
  O  O20  1  0.150  0.535  0.761  1.0
  O  O21  1  0.952  0.790  0.430  1.0
  O  O22  1  0.951  0.091  0.107  1.0
  O  O23  1  0.572  0.878  0.295  1.0
  O  O24  1  0.558  0.417  0.126  1.0
  O  O25  1  0.275  0.144  0.266  1.0
  O  O26  1  0.409  0.127  0.025  1.0
  O  O27  1  0.807  0.608  0.804  1.0
[/CIF]
.