The material described by Li4V3(CO3)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(3), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(9), two equivalent O(4), and two equivalent O(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. In the second V site, V(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(7) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one C(2) atom. In the second O site, O(2) is bonded in a 4-coordinate 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 trigonal planar geometry to one Li(1), one V(1), and one C(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(2), one V(2), and one C(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(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 C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Li(2), one V(2), and one C(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V3(CO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.747
_cell_length_b   5.992
_cell_length_c   12.250
_cell_angle_alpha   100.985
_cell_angle_beta   90.165
_cell_angle_gamma   113.318
_symmetry_Int_Tables_number   1
_cell_volume   312.934
_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
  Li  Li0  1  0.399  0.804  0.392  1.0
  Li  Li1  1  0.253  0.513  0.927  1.0
  Li  Li2  1  0.747  0.487  0.073  1.0
  Li  Li3  1  0.601  0.196  0.608  1.0
  V  V4  1  0.335  0.671  0.668  1.0
  V  V5  1  0.665  0.329  0.332  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.117  0.239  0.470  1.0
  C  C8  1  0.452  0.901  0.135  1.0
  C  C9  1  0.212  0.422  0.196  1.0
  C  C10  1  0.788  0.578  0.804  1.0
  C  C11  1  0.548  0.099  0.865  1.0
  C  C12  1  0.883  0.761  0.530  1.0
  O  O13  1  0.716  0.889  0.124  1.0
  O  O14  1  0.616  0.778  0.535  1.0
  O  O15  1  0.401  0.507  0.285  1.0
  O  O16  1  0.297  0.343  0.101  1.0
  O  O17  1  0.050  0.338  0.565  1.0
  O  O18  1  0.386  0.001  0.230  1.0
  O  O19  1  0.922  0.154  0.384  1.0
  O  O20  1  0.242  0.801  0.050  1.0
  O  O21  1  0.059  0.575  0.799  1.0
  O  O22  1  0.941  0.425  0.201  1.0
  O  O23  1  0.758  0.199  0.950  1.0
  O  O24  1  0.078  0.846  0.616  1.0
  O  O25  1  0.614  0.999  0.770  1.0
  O  O26  1  0.950  0.662  0.435  1.0
  O  O27  1  0.703  0.657  0.899  1.0
  O  O28  1  0.599  0.493  0.715  1.0
  O  O29  1  0.384  0.222  0.465  1.0
  O  O30  1  0.284  0.111  0.876  1.0
[/CIF]
.
The material described by Li4V3(CO3)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(3), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(9), two equivalent O(4), and two equivalent O(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. In the second V site, V(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(7) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one C(2) atom. In the second O site, O(2) is bonded in a 4-coordinate 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 trigonal planar geometry to one Li(1), one V(1), and one C(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(2), one V(2), and one C(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(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 C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Li(2), one V(2), and one C(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4V3(CO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.747
_cell_length_b   5.992
_cell_length_c   12.250
_cell_angle_alpha   100.985
_cell_angle_beta   90.165
_cell_angle_gamma   113.318
_symmetry_Int_Tables_number   1
_cell_volume   312.934
_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
  Li  Li0  1  0.399  0.804  0.392  1.0
  Li  Li1  1  0.253  0.513  0.927  1.0
  Li  Li2  1  0.747  0.487  0.073  1.0
  Li  Li3  1  0.601  0.196  0.608  1.0
  V  V4  1  0.335  0.671  0.668  1.0
  V  V5  1  0.665  0.329  0.332  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.117  0.239  0.470  1.0
  C  C8  1  0.452  0.901  0.135  1.0
  C  C9  1  0.212  0.422  0.196  1.0
  C  C10  1  0.788  0.578  0.804  1.0
  C  C11  1  0.548  0.099  0.865  1.0
  C  C12  1  0.883  0.761  0.530  1.0
  O  O13  1  0.716  0.889  0.124  1.0
  O  O14  1  0.616  0.778  0.535  1.0
  O  O15  1  0.401  0.507  0.285  1.0
  O  O16  1  0.297  0.343  0.101  1.0
  O  O17  1  0.050  0.338  0.565  1.0
  O  O18  1  0.386  0.001  0.230  1.0
  O  O19  1  0.922  0.154  0.384  1.0
  O  O20  1  0.242  0.801  0.050  1.0
  O  O21  1  0.059  0.575  0.799  1.0
  O  O22  1  0.941  0.425  0.201  1.0
  O  O23  1  0.758  0.199  0.950  1.0
  O  O24  1  0.078  0.846  0.616  1.0
  O  O25  1  0.614  0.999  0.770  1.0
  O  O26  1  0.950  0.662  0.435  1.0
  O  O27  1  0.703  0.657  0.899  1.0
  O  O28  1  0.599  0.493  0.715  1.0
  O  O29  1  0.384  0.222  0.465  1.0
  O  O30  1  0.284  0.111  0.876  1.0
[/CIF]
.