The material described by LiV(CO3)2 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the third Li site, Li(3) is bonded to two equivalent O(12), two equivalent O(3), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(6) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(3), one O(8), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one C(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one C(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one C(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one C(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one V(2), and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one C(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one C(3) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one C(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(1) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one C(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.612
_cell_length_b   4.616
_cell_length_c   5.375
_cell_angle_alpha   90.140
_cell_angle_beta   90.100
_cell_angle_gamma   118.886
_symmetry_Int_Tables_number   1
_cell_volume   100.186
_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  0.001  0.002  0.237  1.0
  C  C1  1  0.998  0.999  0.763  1.0
  Li  Li2  1  0.668  0.332  0.500  1.0
  O  O3  1  0.007  0.284  0.760  1.0
  O  O4  1  0.018  0.731  0.231  1.0
  O  O5  1  0.269  0.982  0.769  1.0
  O  O6  1  0.711  0.730  0.760  1.0
  O  O7  1  0.271  0.289  0.240  1.0
  O  O8  1  0.715  0.993  0.240  1.0
  V  V9  1  0.341  0.658  0.000  1.0
[/CIF]
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The material described by LiV(CO3)2 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the third Li site, Li(3) is bonded to two equivalent O(12), two equivalent O(3), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(6) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(3), one O(8), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one C(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one C(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one C(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one C(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one V(2), and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one C(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one C(3) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one C(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(1) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one C(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.612
_cell_length_b   4.616
_cell_length_c   5.375
_cell_angle_alpha   90.140
_cell_angle_beta   90.100
_cell_angle_gamma   118.886
_symmetry_Int_Tables_number   1
_cell_volume   100.186
_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  0.001  0.002  0.237  1.0
  C  C1  1  0.998  0.999  0.763  1.0
  Li  Li2  1  0.668  0.332  0.500  1.0
  O  O3  1  0.007  0.284  0.760  1.0
  O  O4  1  0.018  0.731  0.231  1.0
  O  O5  1  0.269  0.982  0.769  1.0
  O  O6  1  0.711  0.730  0.760  1.0
  O  O7  1  0.271  0.289  0.240  1.0
  O  O8  1  0.715  0.993  0.240  1.0
  V  V9  1  0.341  0.658  0.000  1.0
[/CIF]
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