The crystal structure described by LiV2P2HO9 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-66°. In the second P site, P(2) is bonded to one O(2), one O(7), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-54°. H(1) is bonded in a linear geometry to one O(2) and one O(3) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one P(2), and one H(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one P(1), and one H(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 to one Li(1), one V(1), and two equivalent V(2) atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiV2P2HO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.780
_cell_length_b   6.478
_cell_length_c   8.756
_cell_angle_alpha   71.428
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.527
_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  0.250  0.098  0.168  1.0
  Li  Li1  1  0.750  0.902  0.832  1.0
  V  V2  1  0.250  0.477  0.708  1.0
  V  V3  1  0.750  0.523  0.292  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.500  0.000  1.0
  P  P6  1  0.250  0.921  0.801  1.0
  P  P7  1  0.750  0.585  0.659  1.0
  P  P8  1  0.250  0.415  0.341  1.0
  P  P9  1  0.750  0.079  0.199  1.0
  H  H10  1  0.750  0.039  0.463  1.0
  H  H11  1  0.250  0.961  0.537  1.0
  O  O12  1  0.439  0.831  0.896  1.0
  O  O13  1  0.061  0.831  0.896  1.0
  O  O14  1  0.750  0.833  0.618  1.0
  O  O15  1  0.250  0.835  0.646  1.0
  O  O16  1  0.750  0.834  0.263  1.0
  O  O17  1  0.250  0.411  0.956  1.0
  O  O18  1  0.560  0.489  0.764  1.0
  O  O19  1  0.940  0.489  0.764  1.0
  O  O20  1  0.250  0.517  0.477  1.0
  O  O21  1  0.750  0.483  0.523  1.0
  O  O22  1  0.440  0.511  0.236  1.0
  O  O23  1  0.060  0.511  0.236  1.0
  O  O24  1  0.750  0.589  0.044  1.0
  O  O25  1  0.250  0.166  0.737  1.0
  O  O26  1  0.750  0.165  0.354  1.0
  O  O27  1  0.250  0.167  0.382  1.0
  O  O28  1  0.939  0.169  0.104  1.0
  O  O29  1  0.561  0.169  0.104  1.0
[/CIF]
.
The crystal structure described by LiV2P2HO9 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-66°. In the second P site, P(2) is bonded to one O(2), one O(7), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-54°. H(1) is bonded in a linear geometry to one O(2) and one O(3) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one P(2), and one H(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one P(1), and one H(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 to one Li(1), one V(1), and two equivalent V(2) atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiV2P2HO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.780
_cell_length_b   6.478
_cell_length_c   8.756
_cell_angle_alpha   71.428
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.527
_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  0.250  0.098  0.168  1.0
  Li  Li1  1  0.750  0.902  0.832  1.0
  V  V2  1  0.250  0.477  0.708  1.0
  V  V3  1  0.750  0.523  0.292  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.500  0.000  1.0
  P  P6  1  0.250  0.921  0.801  1.0
  P  P7  1  0.750  0.585  0.659  1.0
  P  P8  1  0.250  0.415  0.341  1.0
  P  P9  1  0.750  0.079  0.199  1.0
  H  H10  1  0.750  0.039  0.463  1.0
  H  H11  1  0.250  0.961  0.537  1.0
  O  O12  1  0.439  0.831  0.896  1.0
  O  O13  1  0.061  0.831  0.896  1.0
  O  O14  1  0.750  0.833  0.618  1.0
  O  O15  1  0.250  0.835  0.646  1.0
  O  O16  1  0.750  0.834  0.263  1.0
  O  O17  1  0.250  0.411  0.956  1.0
  O  O18  1  0.560  0.489  0.764  1.0
  O  O19  1  0.940  0.489  0.764  1.0
  O  O20  1  0.250  0.517  0.477  1.0
  O  O21  1  0.750  0.483  0.523  1.0
  O  O22  1  0.440  0.511  0.236  1.0
  O  O23  1  0.060  0.511  0.236  1.0
  O  O24  1  0.750  0.589  0.044  1.0
  O  O25  1  0.250  0.166  0.737  1.0
  O  O26  1  0.750  0.165  0.354  1.0
  O  O27  1  0.250  0.167  0.382  1.0
  O  O28  1  0.939  0.169  0.104  1.0
  O  O29  1  0.561  0.169  0.104  1.0
[/CIF]
.