The material described by LiVCPO7 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(6) atoms. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-42°. 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 bent 120 degrees 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 linear geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(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 P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.214
_cell_length_b   6.398
_cell_length_c   8.369
_cell_angle_alpha   90.025
_cell_angle_beta   95.862
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   277.785
_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  0.349  0.250  0.051  1.0
  C  C1  1  0.651  0.750  0.949  1.0
  Li  Li2  1  0.190  0.750  0.100  1.0
  Li  Li3  1  0.810  0.250  0.900  1.0
  O  O4  1  0.100  0.250  0.077  1.0
  O  O5  1  0.900  0.750  0.923  1.0
  O  O6  1  0.565  0.750  0.081  1.0
  O  O7  1  0.435  0.250  0.919  1.0
  O  O8  1  0.496  0.250  0.190  1.0
  O  O9  1  0.504  0.750  0.810  1.0
  O  O10  1  0.923  0.250  0.438  1.0
  O  O11  1  0.077  0.750  0.562  1.0
  O  O12  1  0.535  0.749  0.496  1.0
  O  O13  1  0.465  0.251  0.504  1.0
  O  O14  1  0.194  0.939  0.310  1.0
  O  O15  1  0.193  0.561  0.309  1.0
  O  O16  1  0.807  0.439  0.691  1.0
  O  O17  1  0.806  0.061  0.690  1.0
  P  P18  1  0.253  0.750  0.423  1.0
  P  P19  1  0.747  0.250  0.577  1.0
  V  V20  1  0.211  0.250  0.323  1.0
  V  V21  1  0.789  0.750  0.677  1.0
[/CIF]
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The material described by LiVCPO7 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(6) atoms. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-42°. 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 bent 120 degrees 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 linear geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(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 P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.214
_cell_length_b   6.398
_cell_length_c   8.369
_cell_angle_alpha   90.025
_cell_angle_beta   95.862
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   277.785
_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  0.349  0.250  0.051  1.0
  C  C1  1  0.651  0.750  0.949  1.0
  Li  Li2  1  0.190  0.750  0.100  1.0
  Li  Li3  1  0.810  0.250  0.900  1.0
  O  O4  1  0.100  0.250  0.077  1.0
  O  O5  1  0.900  0.750  0.923  1.0
  O  O6  1  0.565  0.750  0.081  1.0
  O  O7  1  0.435  0.250  0.919  1.0
  O  O8  1  0.496  0.250  0.190  1.0
  O  O9  1  0.504  0.750  0.810  1.0
  O  O10  1  0.923  0.250  0.438  1.0
  O  O11  1  0.077  0.750  0.562  1.0
  O  O12  1  0.535  0.749  0.496  1.0
  O  O13  1  0.465  0.251  0.504  1.0
  O  O14  1  0.194  0.939  0.310  1.0
  O  O15  1  0.193  0.561  0.309  1.0
  O  O16  1  0.807  0.439  0.691  1.0
  O  O17  1  0.806  0.061  0.690  1.0
  P  P18  1  0.253  0.750  0.423  1.0
  P  P19  1  0.747  0.250  0.577  1.0
  V  V20  1  0.211  0.250  0.323  1.0
  V  V21  1  0.789  0.750  0.677  1.0
[/CIF]
.