The material described by Li3Fe2(SiO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), 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 distorted OLi2FeSi tetrahedra that share corners with two equivalent O(5)Li2FeSi tetrahedra, corners with two equivalent O(8)Li3Si tetrahedra, and corners with two equivalent O(7)LiFe2Si tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Fe(2), and one Si(1) atom to form OLi2FeSi tetrahedra that share corners with two equivalent O(3)Li2FeSi tetrahedra, corners with two equivalent O(8)Li3Si tetrahedra, and corners with two equivalent O(7)LiFe2Si tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one Si(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Fe(1), one Fe(2), and one Si(2) atom to form distorted OLiFe2Si tetrahedra that share corners with two equivalent O(3)Li2FeSi tetrahedra, corners with two equivalent O(5)Li2FeSi tetrahedra, and corners with two equivalent O(8)Li3Si tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), and one Si(2) atom to form OLi3Si tetrahedra that share corners with two equivalent O(3)Li2FeSi tetrahedra, corners with two equivalent O(5)Li2FeSi tetrahedra, and corners with two equivalent O(7)LiFe2Si tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.316
_cell_length_c   6.723
_cell_angle_alpha   91.274
_cell_angle_beta   90.818
_cell_angle_gamma   90.224
_symmetry_Int_Tables_number   1
_cell_volume   179.798
_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
  Li  Li0  1  0.491  0.160  0.509  1.0
  Li  Li1  1  0.494  0.649  0.289  1.0
  Li  Li2  1  0.994  0.844  0.509  1.0
  Fe  Fe3  1  0.496  0.184  0.989  1.0
  Fe  Fe4  1  0.013  0.798  0.002  1.0
  Si  Si5  1  0.005  0.321  0.259  1.0
  Si  Si6  1  0.484  0.681  0.737  1.0
  O  O7  1  0.111  0.175  0.449  1.0
  O  O8  1  0.125  0.180  0.051  1.0
  O  O9  1  0.671  0.308  0.229  1.0
  O  O10  1  0.558  0.380  0.765  1.0
  O  O11  1  0.096  0.620  0.253  1.0
  O  O12  1  0.166  0.730  0.745  1.0
  O  O13  1  0.602  0.833  0.950  1.0
  O  O14  1  0.609  0.798  0.539  1.0
[/CIF]
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The material described by Li3Fe2(SiO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), 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 distorted OLi2FeSi tetrahedra that share corners with two equivalent O(5)Li2FeSi tetrahedra, corners with two equivalent O(8)Li3Si tetrahedra, and corners with two equivalent O(7)LiFe2Si tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Fe(2), and one Si(1) atom to form OLi2FeSi tetrahedra that share corners with two equivalent O(3)Li2FeSi tetrahedra, corners with two equivalent O(8)Li3Si tetrahedra, and corners with two equivalent O(7)LiFe2Si tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one Si(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Fe(1), one Fe(2), and one Si(2) atom to form distorted OLiFe2Si tetrahedra that share corners with two equivalent O(3)Li2FeSi tetrahedra, corners with two equivalent O(5)Li2FeSi tetrahedra, and corners with two equivalent O(8)Li3Si tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), and one Si(2) atom to form OLi3Si tetrahedra that share corners with two equivalent O(3)Li2FeSi tetrahedra, corners with two equivalent O(5)Li2FeSi tetrahedra, and corners with two equivalent O(7)LiFe2Si tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.316
_cell_length_c   6.723
_cell_angle_alpha   91.274
_cell_angle_beta   90.818
_cell_angle_gamma   90.224
_symmetry_Int_Tables_number   1
_cell_volume   179.798
_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
  Li  Li0  1  0.491  0.160  0.509  1.0
  Li  Li1  1  0.494  0.649  0.289  1.0
  Li  Li2  1  0.994  0.844  0.509  1.0
  Fe  Fe3  1  0.496  0.184  0.989  1.0
  Fe  Fe4  1  0.013  0.798  0.002  1.0
  Si  Si5  1  0.005  0.321  0.259  1.0
  Si  Si6  1  0.484  0.681  0.737  1.0
  O  O7  1  0.111  0.175  0.449  1.0
  O  O8  1  0.125  0.180  0.051  1.0
  O  O9  1  0.671  0.308  0.229  1.0
  O  O10  1  0.558  0.380  0.765  1.0
  O  O11  1  0.096  0.620  0.253  1.0
  O  O12  1  0.166  0.730  0.745  1.0
  O  O13  1  0.602  0.833  0.950  1.0
  O  O14  1  0.609  0.798  0.539  1.0
[/CIF]
.