The compound described by LiV(PO4)2 crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. V(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-63°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiV(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.887
_cell_length_b   5.760
_cell_length_c   9.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.015
_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  0.320  0.500  0.716  1.0
  Li  Li1  1  0.680  0.500  0.216  1.0
  V  V2  1  0.807  0.000  0.767  1.0
  V  V3  1  0.193  0.000  0.267  1.0
  P  P4  1  0.385  0.000  0.593  1.0
  P  P5  1  0.615  0.000  0.093  1.0
  P  P6  1  0.808  0.500  0.909  1.0
  P  P7  1  0.192  0.500  0.409  1.0
  O  O8  1  0.546  0.798  0.665  1.0
  O  O9  1  0.454  0.798  0.165  1.0
  O  O10  1  0.590  0.000  0.937  1.0
  O  O11  1  0.410  0.000  0.437  1.0
  O  O12  1  0.078  0.000  0.634  1.0
  O  O13  1  0.922  0.000  0.134  1.0
  O  O14  1  0.546  0.202  0.665  1.0
  O  O15  1  0.454  0.202  0.165  1.0
  O  O16  1  0.946  0.277  0.832  1.0
  O  O17  1  0.054  0.277  0.332  1.0
  O  O18  1  0.507  0.500  0.886  1.0
  O  O19  1  0.493  0.500  0.386  1.0
  O  O20  1  0.090  0.500  0.554  1.0
  O  O21  1  0.910  0.500  0.054  1.0
  O  O22  1  0.946  0.723  0.832  1.0
  O  O23  1  0.054  0.723  0.332  1.0
[/CIF]
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The compound described by LiV(PO4)2 crystallizes in the orthorhombic Pmc2_1 space group. Li(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. V(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-63°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiV(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.887
_cell_length_b   5.760
_cell_length_c   9.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.015
_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  0.320  0.500  0.716  1.0
  Li  Li1  1  0.680  0.500  0.216  1.0
  V  V2  1  0.807  0.000  0.767  1.0
  V  V3  1  0.193  0.000  0.267  1.0
  P  P4  1  0.385  0.000  0.593  1.0
  P  P5  1  0.615  0.000  0.093  1.0
  P  P6  1  0.808  0.500  0.909  1.0
  P  P7  1  0.192  0.500  0.409  1.0
  O  O8  1  0.546  0.798  0.665  1.0
  O  O9  1  0.454  0.798  0.165  1.0
  O  O10  1  0.590  0.000  0.937  1.0
  O  O11  1  0.410  0.000  0.437  1.0
  O  O12  1  0.078  0.000  0.634  1.0
  O  O13  1  0.922  0.000  0.134  1.0
  O  O14  1  0.546  0.202  0.665  1.0
  O  O15  1  0.454  0.202  0.165  1.0
  O  O16  1  0.946  0.277  0.832  1.0
  O  O17  1  0.054  0.277  0.332  1.0
  O  O18  1  0.507  0.500  0.886  1.0
  O  O19  1  0.493  0.500  0.386  1.0
  O  O20  1  0.090  0.500  0.554  1.0
  O  O21  1  0.910  0.500  0.054  1.0
  O  O22  1  0.946  0.723  0.832  1.0
  O  O23  1  0.054  0.723  0.332  1.0
[/CIF]
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