The crystal structure described by LiWP2O8 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(7) atom. W(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form WO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one W(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one W(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one W(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one W(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiP2WO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.341
_cell_length_b   5.289
_cell_length_c   8.038
_cell_angle_alpha   88.281
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.911
_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  0.087  0.377  0.212  1.0
  Li  Li1  1  0.587  0.623  0.788  1.0
  P  P2  1  0.190  0.258  0.553  1.0
  P  P3  1  0.690  0.742  0.447  1.0
  P  P4  1  0.317  0.776  0.058  1.0
  P  P5  1  0.817  0.224  0.942  1.0
  W  W6  1  0.009  0.745  0.747  1.0
  W  W7  1  0.509  0.255  0.253  1.0
  O  O8  1  0.173  0.024  0.677  1.0
  O  O9  1  0.182  0.490  0.674  1.0
  O  O10  1  0.544  0.725  0.575  1.0
  O  O11  1  0.888  0.749  0.521  1.0
  O  O12  1  0.388  0.251  0.479  1.0
  O  O13  1  0.044  0.275  0.425  1.0
  O  O14  1  0.682  0.510  0.326  1.0
  O  O15  1  0.673  0.976  0.323  1.0
  O  O16  1  0.329  0.537  0.182  1.0
  O  O17  1  0.320  0.012  0.175  1.0
  O  O18  1  0.967  0.205  0.063  1.0
  O  O19  1  0.622  0.253  0.021  1.0
  O  O20  1  0.122  0.747  0.979  1.0
  O  O21  1  0.467  0.795  0.937  1.0
  O  O22  1  0.820  0.988  0.825  1.0
  O  O23  1  0.829  0.463  0.818  1.0
[/CIF]
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The crystal structure described by LiWP2O8 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(7) atom. W(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form WO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one W(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one W(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one W(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one W(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiP2WO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.341
_cell_length_b   5.289
_cell_length_c   8.038
_cell_angle_alpha   88.281
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.911
_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  0.087  0.377  0.212  1.0
  Li  Li1  1  0.587  0.623  0.788  1.0
  P  P2  1  0.190  0.258  0.553  1.0
  P  P3  1  0.690  0.742  0.447  1.0
  P  P4  1  0.317  0.776  0.058  1.0
  P  P5  1  0.817  0.224  0.942  1.0
  W  W6  1  0.009  0.745  0.747  1.0
  W  W7  1  0.509  0.255  0.253  1.0
  O  O8  1  0.173  0.024  0.677  1.0
  O  O9  1  0.182  0.490  0.674  1.0
  O  O10  1  0.544  0.725  0.575  1.0
  O  O11  1  0.888  0.749  0.521  1.0
  O  O12  1  0.388  0.251  0.479  1.0
  O  O13  1  0.044  0.275  0.425  1.0
  O  O14  1  0.682  0.510  0.326  1.0
  O  O15  1  0.673  0.976  0.323  1.0
  O  O16  1  0.329  0.537  0.182  1.0
  O  O17  1  0.320  0.012  0.175  1.0
  O  O18  1  0.967  0.205  0.063  1.0
  O  O19  1  0.622  0.253  0.021  1.0
  O  O20  1  0.122  0.747  0.979  1.0
  O  O21  1  0.467  0.795  0.937  1.0
  O  O22  1  0.820  0.988  0.825  1.0
  O  O23  1  0.829  0.463  0.818  1.0
[/CIF]
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