The crystal structure described by Li3FeSiCO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Si(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Li(2), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one Si(1) atom to form distorted OLi2FeSi trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(5)Li2FeSi tetrahedra,  a cornercorner with one O(4)Li2FeSi trigonal pyramid,  a cornercorner with one O(6)Li2FeSi trigonal pyramid,  an edgeedge with one O(4)Li2FeSi trigonal pyramid, and  an edgeedge with one O(6)Li2FeSi trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Fe(1), and one Si(1) atom to form distorted OLi2FeSi tetrahedra that share corners with four equivalent O(6)Li2FeSi trigonal pyramids, corners with six equivalent O(4)Li2FeSi trigonal pyramids, and  an edgeedge with one O(1)Li3C tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Fe(1), and one Si(1) atom to form distorted OLi2FeSi trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with four equivalent O(5)Li2FeSi tetrahedra, corners with two equivalent O(4)Li2FeSi trigonal pyramids, and edges with two equivalent O(4)Li2FeSi trigonal pyramids. is represented by the CIF card [CIF]
data_Li3FeSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.448
_cell_length_b   5.023
_cell_length_c   8.414
_cell_angle_alpha   86.754
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.078
_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  0.750  0.247  0.894  1.0
  Li  Li1  1  0.976  0.769  0.726  1.0
  Li  Li2  1  0.524  0.769  0.726  1.0
  Li  Li3  1  0.476  0.231  0.274  1.0
  Li  Li4  1  0.024  0.231  0.274  1.0
  Li  Li5  1  0.250  0.753  0.106  1.0
  Fe  Fe6  1  0.250  0.205  0.659  1.0
  Fe  Fe7  1  0.750  0.795  0.341  1.0
  Si  Si8  1  0.750  0.288  0.579  1.0
  Si  Si9  1  0.250  0.712  0.421  1.0
  C  C10  1  0.250  0.274  0.966  1.0
  C  C11  1  0.750  0.726  0.034  1.0
  O  O12  1  0.750  0.656  0.888  1.0
  O  O13  1  0.250  0.027  0.929  1.0
  O  O14  1  0.250  0.458  0.850  1.0
  O  O15  1  0.946  0.186  0.692  1.0
  O  O16  1  0.554  0.186  0.692  1.0
  O  O17  1  0.750  0.618  0.555  1.0
  O  O18  1  0.250  0.827  0.599  1.0
  O  O19  1  0.750  0.173  0.401  1.0
  O  O20  1  0.250  0.382  0.445  1.0
  O  O21  1  0.446  0.814  0.308  1.0
  O  O22  1  0.054  0.814  0.308  1.0
  O  O23  1  0.750  0.542  0.150  1.0
  O  O24  1  0.750  0.973  0.071  1.0
  O  O25  1  0.250  0.344  0.112  1.0
[/CIF]
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The crystal structure described by Li3FeSiCO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. Si(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Li(2), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one Si(1) atom to form distorted OLi2FeSi trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(5)Li2FeSi tetrahedra,  a cornercorner with one O(4)Li2FeSi trigonal pyramid,  a cornercorner with one O(6)Li2FeSi trigonal pyramid,  an edgeedge with one O(4)Li2FeSi trigonal pyramid, and  an edgeedge with one O(6)Li2FeSi trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Fe(1), and one Si(1) atom to form distorted OLi2FeSi tetrahedra that share corners with four equivalent O(6)Li2FeSi trigonal pyramids, corners with six equivalent O(4)Li2FeSi trigonal pyramids, and  an edgeedge with one O(1)Li3C tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Fe(1), and one Si(1) atom to form distorted OLi2FeSi trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with four equivalent O(5)Li2FeSi tetrahedra, corners with two equivalent O(4)Li2FeSi trigonal pyramids, and edges with two equivalent O(4)Li2FeSi trigonal pyramids. is represented by the CIF card [CIF]
data_Li3FeSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.448
_cell_length_b   5.023
_cell_length_c   8.414
_cell_angle_alpha   86.754
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.078
_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  0.750  0.247  0.894  1.0
  Li  Li1  1  0.976  0.769  0.726  1.0
  Li  Li2  1  0.524  0.769  0.726  1.0
  Li  Li3  1  0.476  0.231  0.274  1.0
  Li  Li4  1  0.024  0.231  0.274  1.0
  Li  Li5  1  0.250  0.753  0.106  1.0
  Fe  Fe6  1  0.250  0.205  0.659  1.0
  Fe  Fe7  1  0.750  0.795  0.341  1.0
  Si  Si8  1  0.750  0.288  0.579  1.0
  Si  Si9  1  0.250  0.712  0.421  1.0
  C  C10  1  0.250  0.274  0.966  1.0
  C  C11  1  0.750  0.726  0.034  1.0
  O  O12  1  0.750  0.656  0.888  1.0
  O  O13  1  0.250  0.027  0.929  1.0
  O  O14  1  0.250  0.458  0.850  1.0
  O  O15  1  0.946  0.186  0.692  1.0
  O  O16  1  0.554  0.186  0.692  1.0
  O  O17  1  0.750  0.618  0.555  1.0
  O  O18  1  0.250  0.827  0.599  1.0
  O  O19  1  0.750  0.173  0.401  1.0
  O  O20  1  0.250  0.382  0.445  1.0
  O  O21  1  0.446  0.814  0.308  1.0
  O  O22  1  0.054  0.814  0.308  1.0
  O  O23  1  0.750  0.542  0.150  1.0
  O  O24  1  0.750  0.973  0.071  1.0
  O  O25  1  0.250  0.344  0.112  1.0
[/CIF]
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