The material structure described by LiWPO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent W(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent W(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-62°. W(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form distorted WO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-63°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra,  an edgeedge with one W(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one W(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent W(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one W(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPWO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.690
_cell_length_b   6.124
_cell_length_c   11.217
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.145
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.577  0.750  0.083  1.0
  P  P5  1  0.923  0.750  0.583  1.0
  P  P6  1  0.423  0.250  0.917  1.0
  P  P7  1  0.077  0.250  0.417  1.0
  W  W8  1  0.008  0.750  0.271  1.0
  W  W9  1  0.492  0.750  0.771  1.0
  W  W10  1  0.992  0.250  0.729  1.0
  W  W11  1  0.508  0.250  0.229  1.0
  O  O12  1  0.751  0.250  0.912  1.0
  O  O13  1  0.219  0.453  0.352  1.0
  O  O14  1  0.719  0.547  0.148  1.0
  O  O15  1  0.781  0.953  0.648  1.0
  O  O16  1  0.281  0.047  0.852  1.0
  O  O17  1  0.781  0.547  0.648  1.0
  O  O18  1  0.281  0.453  0.852  1.0
  O  O19  1  0.219  0.047  0.352  1.0
  O  O20  1  0.249  0.750  0.088  1.0
  O  O21  1  0.749  0.250  0.412  1.0
  O  O22  1  0.719  0.953  0.148  1.0
  O  O23  1  0.251  0.750  0.588  1.0
  O  O24  1  0.701  0.750  0.955  1.0
  O  O25  1  0.299  0.250  0.045  1.0
  O  O26  1  0.201  0.250  0.545  1.0
  O  O27  1  0.799  0.750  0.455  1.0
[/CIF]
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The material structure described by LiWPO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent W(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent W(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-62°. W(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form distorted WO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-63°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra,  an edgeedge with one W(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one W(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent W(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one W(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPWO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.690
_cell_length_b   6.124
_cell_length_c   11.217
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.145
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.577  0.750  0.083  1.0
  P  P5  1  0.923  0.750  0.583  1.0
  P  P6  1  0.423  0.250  0.917  1.0
  P  P7  1  0.077  0.250  0.417  1.0
  W  W8  1  0.008  0.750  0.271  1.0
  W  W9  1  0.492  0.750  0.771  1.0
  W  W10  1  0.992  0.250  0.729  1.0
  W  W11  1  0.508  0.250  0.229  1.0
  O  O12  1  0.751  0.250  0.912  1.0
  O  O13  1  0.219  0.453  0.352  1.0
  O  O14  1  0.719  0.547  0.148  1.0
  O  O15  1  0.781  0.953  0.648  1.0
  O  O16  1  0.281  0.047  0.852  1.0
  O  O17  1  0.781  0.547  0.648  1.0
  O  O18  1  0.281  0.453  0.852  1.0
  O  O19  1  0.219  0.047  0.352  1.0
  O  O20  1  0.249  0.750  0.088  1.0
  O  O21  1  0.749  0.250  0.412  1.0
  O  O22  1  0.719  0.953  0.148  1.0
  O  O23  1  0.251  0.750  0.588  1.0
  O  O24  1  0.701  0.750  0.955  1.0
  O  O25  1  0.299  0.250  0.045  1.0
  O  O26  1  0.201  0.250  0.545  1.0
  O  O27  1  0.799  0.750  0.455  1.0
[/CIF]
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