Materials Data on Li2PWO4F by Materials Project

Abstract

Li2WPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent WO4F2 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Li–O bond distances ranging from 2.02–2.37 Å. The Li–F bond length is 1.83 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.98–2.45 Å. The Li–F bond length is 2.02 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and two F1- atoms. There are one shorter (1.94 Å) and one longer (2.54 Å) Li–O bond lengths. There is one shorter (1.78 Å) and one longer (1.84 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.92–2.37 Å. The Li–F bond length is 1.81 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.19–2.23 Å. In the second W2+ site, W2+ is bonded to four O2- and two F1- atoms to form WO4F2 octahedra that share corners with four PO4 tetrahedra and corners with two equivalent LiO4F trigonal bipyramids. There are a spread of W–O bond distances ranging from 2.25–2.31 Å. There are one shorter (2.19 Å) and one longer (2.29 Å) W–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO4F2 octahedra, a cornercorner with one LiO4F trigonal bipyramid, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one W2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one W2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one W2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one W2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one W2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one W2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one W2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one W2+ atom.