The material described by Li3V2P4(HO8)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(15), one O(5), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(16), one O(3), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(16), one O(6), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(12), one O(14), one O(15), one O(2), one O(3), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-51°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-51°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-48°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(13) and one O(4) atom. In the second H site, H(2) is bonded in a linear geometry to one O(10) and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(2), and one H(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(3), and one H(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one V(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one P(4), and one H(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Li(3), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3V2P4(HO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.858
_cell_length_b   7.580
_cell_length_c   8.065
_cell_angle_alpha   89.162
_cell_angle_beta   89.385
_cell_angle_gamma   75.252
_symmetry_Int_Tables_number   1
_cell_volume   287.173
_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
  H  H0  1  0.514  0.494  0.505  1.0
  H  H1  1  0.972  0.011  0.009  1.0
  Li  Li2  1  0.387  0.156  0.867  1.0
  Li  Li3  1  0.605  0.843  0.133  1.0
  Li  Li4  1  0.908  0.644  0.632  1.0
  O  O5  1  0.129  0.144  0.549  1.0
  O  O6  1  0.018  0.694  0.184  1.0
  O  O7  1  0.151  0.652  0.827  1.0
  O  O8  1  0.257  0.566  0.457  1.0
  O  O9  1  0.377  0.331  0.048  1.0
  O  O10  1  0.542  0.177  0.328  1.0
  O  O11  1  0.241  0.950  0.939  1.0
  O  O12  1  0.341  0.860  0.328  1.0
  O  O13  1  0.651  0.146  0.671  1.0
  O  O14  1  0.759  0.052  0.059  1.0
  O  O15  1  0.484  0.813  0.675  1.0
  O  O16  1  0.619  0.663  0.955  1.0
  O  O17  1  0.739  0.444  0.556  1.0
  O  O18  1  0.844  0.352  0.172  1.0
  O  O19  1  0.986  0.310  0.814  1.0
  O  O20  1  0.866  0.848  0.456  1.0
  P  P21  1  0.130  0.735  0.352  1.0
  P  P22  1  0.367  0.770  0.848  1.0
  P  P23  1  0.633  0.236  0.156  1.0
  P  P24  1  0.870  0.263  0.649  1.0
  V  V25  1  0.493  0.003  0.497  1.0
  V  V26  1  0.000  0.499  0.005  1.0
[/CIF]
.
The material described by Li3V2P4(HO8)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(15), one O(5), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(16), one O(3), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(16), one O(6), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(12), one O(14), one O(15), one O(2), one O(3), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-51°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-51°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-48°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(13) and one O(4) atom. In the second H site, H(2) is bonded in a linear geometry to one O(10) and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(2), and one H(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(3), and one H(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one V(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one P(4), and one H(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Li(3), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3V2P4(HO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.858
_cell_length_b   7.580
_cell_length_c   8.065
_cell_angle_alpha   89.162
_cell_angle_beta   89.385
_cell_angle_gamma   75.252
_symmetry_Int_Tables_number   1
_cell_volume   287.173
_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
  H  H0  1  0.514  0.494  0.505  1.0
  H  H1  1  0.972  0.011  0.009  1.0
  Li  Li2  1  0.387  0.156  0.867  1.0
  Li  Li3  1  0.605  0.843  0.133  1.0
  Li  Li4  1  0.908  0.644  0.632  1.0
  O  O5  1  0.129  0.144  0.549  1.0
  O  O6  1  0.018  0.694  0.184  1.0
  O  O7  1  0.151  0.652  0.827  1.0
  O  O8  1  0.257  0.566  0.457  1.0
  O  O9  1  0.377  0.331  0.048  1.0
  O  O10  1  0.542  0.177  0.328  1.0
  O  O11  1  0.241  0.950  0.939  1.0
  O  O12  1  0.341  0.860  0.328  1.0
  O  O13  1  0.651  0.146  0.671  1.0
  O  O14  1  0.759  0.052  0.059  1.0
  O  O15  1  0.484  0.813  0.675  1.0
  O  O16  1  0.619  0.663  0.955  1.0
  O  O17  1  0.739  0.444  0.556  1.0
  O  O18  1  0.844  0.352  0.172  1.0
  O  O19  1  0.986  0.310  0.814  1.0
  O  O20  1  0.866  0.848  0.456  1.0
  P  P21  1  0.130  0.735  0.352  1.0
  P  P22  1  0.367  0.770  0.848  1.0
  P  P23  1  0.633  0.236  0.156  1.0
  P  P24  1  0.870  0.263  0.649  1.0
  V  V25  1  0.493  0.003  0.497  1.0
  V  V26  1  0.000  0.499  0.005  1.0
[/CIF]
.