The material described by Li2FeSiO5 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(12), one O(4), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Li site, Li(2) is bonded to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(10), and two equivalent O(8) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(11), and two equivalent O(5) atoms. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(7), and two equivalent O(9) atoms. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(12), and two equivalent O(6) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. In the second Si site, Si(2) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(3), and one Fe(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(4), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(4), and one Fe(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 a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(4), one Fe(4), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Fe(3), and one Si(1) atom to form distorted corner-sharing OLi2FeSi trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Fe(3), and one Si(2) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Fe(1), and one Si(2) atom to form distorted corner-sharing OLi2FeSi trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(2), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Fe(4), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. is represented by the CIF card [CIF]
data_Li2FeSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.876
_cell_length_b   7.875
_cell_length_c   7.875
_cell_angle_alpha   70.631
_cell_angle_beta   109.717
_cell_angle_gamma   70.671
_symmetry_Int_Tables_number   1
_cell_volume   375.984
_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  1.000  0.002  1.000  1.0
  Li  Li1  1  0.502  1.000  0.500  1.0
  Li  Li2  1  0.752  0.493  0.758  1.0
  Li  Li3  1  0.252  0.506  0.244  1.0
  Li  Li4  1  0.002  0.498  0.502  1.0
  Li  Li5  1  0.500  0.500  0.002  1.0
  Li  Li6  1  0.250  0.007  0.744  1.0
  Li  Li7  1  0.750  0.994  0.258  1.0
  Fe  Fe8  1  0.799  0.250  0.549  1.0
  Fe  Fe9  1  0.700  0.750  0.950  1.0
  Fe  Fe10  1  0.300  0.250  0.050  1.0
  Fe  Fe11  1  0.200  0.750  0.450  1.0
  Si  Si12  1  0.002  0.747  0.750  1.0
  Si  Si13  1  0.497  0.753  0.249  1.0
  Si  Si14  1  0.502  0.248  0.750  1.0
  Si  Si15  1  0.998  0.252  0.251  1.0
  O  O16  1  0.108  0.250  0.858  1.0
  O  O17  1  0.607  0.250  0.357  1.0
  O  O18  1  0.392  0.750  0.642  1.0
  O  O19  1  0.891  0.750  0.141  1.0
  O  O20  1  0.793  0.745  0.753  1.0
  O  O21  1  0.284  0.755  0.232  1.0
  O  O22  1  0.215  0.552  0.962  1.0
  O  O23  1  0.706  0.539  0.459  1.0
  O  O24  1  0.998  0.961  0.746  1.0
  O  O25  1  0.515  0.948  0.267  1.0
  O  O26  1  0.987  0.745  0.539  1.0
  O  O27  1  0.498  0.755  0.038  1.0
  O  O28  1  0.499  0.248  0.959  1.0
  O  O29  1  0.015  0.253  0.463  1.0
  O  O30  1  0.488  0.052  0.732  1.0
  O  O31  1  0.999  0.040  0.254  1.0
  O  O32  1  0.293  0.460  0.538  1.0
  O  O33  1  0.785  0.448  0.040  1.0
  O  O34  1  0.715  0.247  0.767  1.0
  O  O35  1  0.207  0.252  0.246  1.0
[/CIF]
.
The material described by Li2FeSiO5 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(12), one O(4), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Li site, Li(2) is bonded to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(10), and two equivalent O(8) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(11), and two equivalent O(5) atoms. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(7), and two equivalent O(9) atoms. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(12), and two equivalent O(6) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. In the second Si site, Si(2) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(3), and one Fe(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(4), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(4), and one Fe(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 a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(4), one Fe(4), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Fe(3), and one Si(1) atom to form distorted corner-sharing OLi2FeSi trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Fe(3), and one Si(2) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Fe(1), and one Si(2) atom to form distorted corner-sharing OLi2FeSi trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(2), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Fe(4), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. is represented by the CIF card [CIF]
data_Li2FeSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.876
_cell_length_b   7.875
_cell_length_c   7.875
_cell_angle_alpha   70.631
_cell_angle_beta   109.717
_cell_angle_gamma   70.671
_symmetry_Int_Tables_number   1
_cell_volume   375.984
_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  1.000  0.002  1.000  1.0
  Li  Li1  1  0.502  1.000  0.500  1.0
  Li  Li2  1  0.752  0.493  0.758  1.0
  Li  Li3  1  0.252  0.506  0.244  1.0
  Li  Li4  1  0.002  0.498  0.502  1.0
  Li  Li5  1  0.500  0.500  0.002  1.0
  Li  Li6  1  0.250  0.007  0.744  1.0
  Li  Li7  1  0.750  0.994  0.258  1.0
  Fe  Fe8  1  0.799  0.250  0.549  1.0
  Fe  Fe9  1  0.700  0.750  0.950  1.0
  Fe  Fe10  1  0.300  0.250  0.050  1.0
  Fe  Fe11  1  0.200  0.750  0.450  1.0
  Si  Si12  1  0.002  0.747  0.750  1.0
  Si  Si13  1  0.497  0.753  0.249  1.0
  Si  Si14  1  0.502  0.248  0.750  1.0
  Si  Si15  1  0.998  0.252  0.251  1.0
  O  O16  1  0.108  0.250  0.858  1.0
  O  O17  1  0.607  0.250  0.357  1.0
  O  O18  1  0.392  0.750  0.642  1.0
  O  O19  1  0.891  0.750  0.141  1.0
  O  O20  1  0.793  0.745  0.753  1.0
  O  O21  1  0.284  0.755  0.232  1.0
  O  O22  1  0.215  0.552  0.962  1.0
  O  O23  1  0.706  0.539  0.459  1.0
  O  O24  1  0.998  0.961  0.746  1.0
  O  O25  1  0.515  0.948  0.267  1.0
  O  O26  1  0.987  0.745  0.539  1.0
  O  O27  1  0.498  0.755  0.038  1.0
  O  O28  1  0.499  0.248  0.959  1.0
  O  O29  1  0.015  0.253  0.463  1.0
  O  O30  1  0.488  0.052  0.732  1.0
  O  O31  1  0.999  0.040  0.254  1.0
  O  O32  1  0.293  0.460  0.538  1.0
  O  O33  1  0.785  0.448  0.040  1.0
  O  O34  1  0.715  0.247  0.767  1.0
  O  O35  1  0.207  0.252  0.246  1.0
[/CIF]
.