The structure described by LiV(CO3)2 is Calcite-derived structured and crystallizes in the trigonal P321 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one C(2) atom. is represented by the CIF file [CIF]
data_LiV(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.638
_cell_length_b   4.638
_cell_length_c   5.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   100.016
_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
  C  C0  1  0.000  0.000  0.263  1.0
  C  C1  1  0.000  0.000  0.737  1.0
  Li  Li2  1  0.333  0.667  1.000  1.0
  O  O3  1  0.728  0.719  0.736  1.0
  O  O4  1  0.281  0.272  0.264  1.0
  O  O5  1  0.281  0.009  0.736  1.0
  O  O6  1  0.991  0.272  0.736  1.0
  O  O7  1  0.991  0.719  0.264  1.0
  O  O8  1  0.728  0.009  0.264  1.0
  V  V9  1  0.667  0.333  0.500  1.0
[/CIF]
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The structure described by LiV(CO3)2 is Calcite-derived structured and crystallizes in the trigonal P321 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one C(2) atom. is represented by the CIF file [CIF]
data_LiV(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.638
_cell_length_b   4.638
_cell_length_c   5.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   100.016
_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
  C  C0  1  0.000  0.000  0.263  1.0
  C  C1  1  0.000  0.000  0.737  1.0
  Li  Li2  1  0.333  0.667  1.000  1.0
  O  O3  1  0.728  0.719  0.736  1.0
  O  O4  1  0.281  0.272  0.264  1.0
  O  O5  1  0.281  0.009  0.736  1.0
  O  O6  1  0.991  0.272  0.736  1.0
  O  O7  1  0.991  0.719  0.264  1.0
  O  O8  1  0.728  0.009  0.264  1.0
  V  V9  1  0.667  0.333  0.500  1.0
[/CIF]
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