The crystal structure described by Li2VPO4OH crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the second Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the third Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the fourth Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second V site, V(2) is bonded to two O(1,1); two O(2,2); and two O(3,3) atoms to form VO6 octahedra that share corners with two V(1,1)O6 octahedra and corners with four P(1,1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the third V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom 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 36-54°. In the second P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom 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 36-54°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(1), one V(2), and one H(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(1), one V(2), and one H(1) atom. In the third O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the ninth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the tenth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2VPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.386
_cell_length_b   5.576
_cell_length_c   7.685
_cell_angle_alpha   110.144
_cell_angle_beta   107.294
_cell_angle_gamma   95.365
_symmetry_Int_Tables_number   1
_cell_volume   201.870
_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
  H  H0  1  0.027  0.276  0.361  1.0
  H  H1  1  0.973  0.724  0.639  1.0
  Li  Li2  1  0.328  0.692  0.845  1.0
  Li  Li3  1  0.672  0.308  0.155  1.0
  Li  Li4  1  0.924  0.296  0.685  1.0
  Li  Li5  1  0.076  0.704  0.315  1.0
  O  O6  1  0.906  0.659  0.724  1.0
  O  O7  1  0.094  0.341  0.276  1.0
  O  O8  1  0.674  0.157  0.398  1.0
  O  O9  1  0.326  0.843  0.602  1.0
  O  O10  1  0.321  0.326  0.667  1.0
  O  O11  1  0.679  0.674  0.333  1.0
  O  O12  1  0.675  0.845  0.070  1.0
  O  O13  1  0.325  0.155  0.930  1.0
  O  O14  1  0.260  0.799  0.154  1.0
  O  O15  1  0.740  0.201  0.846  1.0
  P  P16  1  0.568  0.869  0.241  1.0
  P  P17  1  0.432  0.131  0.759  1.0
  V  V18  1  1.000  1.000  1.000  1.0
  V  V19  1  0.500  0.500  0.500  1.0
[/CIF]
.
The crystal structure described by Li2VPO4OH crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the second Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the third Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the fourth Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second V site, V(2) is bonded to two O(1,1); two O(2,2); and two O(3,3) atoms to form VO6 octahedra that share corners with two V(1,1)O6 octahedra and corners with four P(1,1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the third V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom 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 36-54°. In the second P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom 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 36-54°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one Li(1) and one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(1), one V(2), and one H(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(1), one V(2), and one H(1) atom. In the third O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the sixth O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the seventh O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the ninth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the tenth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2VPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.386
_cell_length_b   5.576
_cell_length_c   7.685
_cell_angle_alpha   110.144
_cell_angle_beta   107.294
_cell_angle_gamma   95.365
_symmetry_Int_Tables_number   1
_cell_volume   201.870
_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
  H  H0  1  0.027  0.276  0.361  1.0
  H  H1  1  0.973  0.724  0.639  1.0
  Li  Li2  1  0.328  0.692  0.845  1.0
  Li  Li3  1  0.672  0.308  0.155  1.0
  Li  Li4  1  0.924  0.296  0.685  1.0
  Li  Li5  1  0.076  0.704  0.315  1.0
  O  O6  1  0.906  0.659  0.724  1.0
  O  O7  1  0.094  0.341  0.276  1.0
  O  O8  1  0.674  0.157  0.398  1.0
  O  O9  1  0.326  0.843  0.602  1.0
  O  O10  1  0.321  0.326  0.667  1.0
  O  O11  1  0.679  0.674  0.333  1.0
  O  O12  1  0.675  0.845  0.070  1.0
  O  O13  1  0.325  0.155  0.930  1.0
  O  O14  1  0.260  0.799  0.154  1.0
  O  O15  1  0.740  0.201  0.846  1.0
  P  P16  1  0.568  0.869  0.241  1.0
  P  P17  1  0.432  0.131  0.759  1.0
  V  V18  1  1.000  1.000  1.000  1.0
  V  V19  1  0.500  0.500  0.500  1.0
[/CIF]
.