The material structure described by Li2VSiCO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. 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 in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_Li2VSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   6.329
_cell_length_c   8.538
_cell_angle_alpha   90.000
_cell_angle_beta   93.385
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.720
_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
  C  C0  1  0.732  0.750  0.946  1.0
  C  C1  1  0.268  0.250  0.054  1.0
  Li  Li2  1  0.239  0.510  0.777  1.0
  Li  Li3  1  0.239  0.990  0.777  1.0
  Li  Li4  1  0.761  0.490  0.223  1.0
  Li  Li5  1  0.761  0.010  0.223  1.0
  O  O6  1  0.297  0.250  0.908  1.0
  O  O7  1  0.703  0.750  0.092  1.0
  O  O8  1  0.963  0.750  0.885  1.0
  O  O9  1  0.037  0.250  0.115  1.0
  O  O10  1  0.533  0.750  0.839  1.0
  O  O11  1  0.467  0.250  0.161  1.0
  O  O12  1  0.166  0.750  0.598  1.0
  O  O13  1  0.834  0.250  0.402  1.0
  O  O14  1  0.384  0.250  0.549  1.0
  O  O15  1  0.616  0.750  0.451  1.0
  O  O16  1  0.805  0.042  0.675  1.0
  O  O17  1  0.805  0.458  0.675  1.0
  O  O18  1  0.195  0.542  0.325  1.0
  O  O19  1  0.195  0.958  0.325  1.0
  Si  Si20  1  0.705  0.250  0.574  1.0
  Si  Si21  1  0.295  0.750  0.426  1.0
  V  V22  1  0.804  0.750  0.658  1.0
  V  V23  1  0.196  0.250  0.342  1.0
[/CIF]
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The material structure described by Li2VSiCO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. 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 in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_Li2VSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   6.329
_cell_length_c   8.538
_cell_angle_alpha   90.000
_cell_angle_beta   93.385
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.720
_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
  C  C0  1  0.732  0.750  0.946  1.0
  C  C1  1  0.268  0.250  0.054  1.0
  Li  Li2  1  0.239  0.510  0.777  1.0
  Li  Li3  1  0.239  0.990  0.777  1.0
  Li  Li4  1  0.761  0.490  0.223  1.0
  Li  Li5  1  0.761  0.010  0.223  1.0
  O  O6  1  0.297  0.250  0.908  1.0
  O  O7  1  0.703  0.750  0.092  1.0
  O  O8  1  0.963  0.750  0.885  1.0
  O  O9  1  0.037  0.250  0.115  1.0
  O  O10  1  0.533  0.750  0.839  1.0
  O  O11  1  0.467  0.250  0.161  1.0
  O  O12  1  0.166  0.750  0.598  1.0
  O  O13  1  0.834  0.250  0.402  1.0
  O  O14  1  0.384  0.250  0.549  1.0
  O  O15  1  0.616  0.750  0.451  1.0
  O  O16  1  0.805  0.042  0.675  1.0
  O  O17  1  0.805  0.458  0.675  1.0
  O  O18  1  0.195  0.542  0.325  1.0
  O  O19  1  0.195  0.958  0.325  1.0
  Si  Si20  1  0.705  0.250  0.574  1.0
  Si  Si21  1  0.295  0.750  0.426  1.0
  V  V22  1  0.804  0.750  0.658  1.0
  V  V23  1  0.196  0.250  0.342  1.0
[/CIF]
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