The compound described by LiVSiCO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. V(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-41°. 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 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one V(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_LiVSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.373
_cell_length_b   5.294
_cell_length_c   8.167
_cell_angle_alpha   83.880
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   273.991
_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  0.238  0.903  1.0
  Li  Li1  1  0.250  0.762  0.097  1.0
  V  V2  1  0.250  0.205  0.680  1.0
  V  V3  1  0.750  0.795  0.320  1.0
  Si  Si4  1  0.750  0.257  0.572  1.0
  Si  Si5  1  0.250  0.743  0.428  1.0
  C  C6  1  0.250  0.314  0.966  1.0
  C  C7  1  0.750  0.686  0.034  1.0
  O  O8  1  0.250  0.074  0.925  1.0
  O  O9  1  0.750  0.623  0.892  1.0
  O  O10  1  0.250  0.477  0.832  1.0
  O  O11  1  0.951  0.206  0.694  1.0
  O  O12  1  0.549  0.206  0.694  1.0
  O  O13  1  0.250  0.918  0.581  1.0
  O  O14  1  0.750  0.556  0.491  1.0
  O  O15  1  0.250  0.444  0.509  1.0
  O  O16  1  0.750  0.082  0.419  1.0
  O  O17  1  0.451  0.794  0.306  1.0
  O  O18  1  0.049  0.794  0.306  1.0
  O  O19  1  0.750  0.523  0.168  1.0
  O  O20  1  0.250  0.377  0.108  1.0
  O  O21  1  0.750  0.926  0.075  1.0
[/CIF]
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The compound described by LiVSiCO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. V(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-41°. 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 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one V(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one Si(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_LiVSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.373
_cell_length_b   5.294
_cell_length_c   8.167
_cell_angle_alpha   83.880
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   273.991
_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  0.238  0.903  1.0
  Li  Li1  1  0.250  0.762  0.097  1.0
  V  V2  1  0.250  0.205  0.680  1.0
  V  V3  1  0.750  0.795  0.320  1.0
  Si  Si4  1  0.750  0.257  0.572  1.0
  Si  Si5  1  0.250  0.743  0.428  1.0
  C  C6  1  0.250  0.314  0.966  1.0
  C  C7  1  0.750  0.686  0.034  1.0
  O  O8  1  0.250  0.074  0.925  1.0
  O  O9  1  0.750  0.623  0.892  1.0
  O  O10  1  0.250  0.477  0.832  1.0
  O  O11  1  0.951  0.206  0.694  1.0
  O  O12  1  0.549  0.206  0.694  1.0
  O  O13  1  0.250  0.918  0.581  1.0
  O  O14  1  0.750  0.556  0.491  1.0
  O  O15  1  0.250  0.444  0.509  1.0
  O  O16  1  0.750  0.082  0.419  1.0
  O  O17  1  0.451  0.794  0.306  1.0
  O  O18  1  0.049  0.794  0.306  1.0
  O  O19  1  0.750  0.523  0.168  1.0
  O  O20  1  0.250  0.377  0.108  1.0
  O  O21  1  0.750  0.926  0.075  1.0
[/CIF]
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