Materials Data on LiMoP2WO11 by Materials Project

Abstract

LiWMoP2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent MoO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Li–O bond distances ranging from 1.96–2.37 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three equivalent LiO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of W–O bond distances ranging from 1.75–2.14 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three equivalent LiO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Mo–O bond distances ranging from 1.72–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with three equivalent MoO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra, corners with three equivalent WO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one W5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one W5+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one W5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom.