Materials Data on Li3P3(WO6)2 by Materials Project

Abstract

Li3P3(WO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.64 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent WO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of W–O bond distances ranging from 2.10–2.21 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of W–O bond distances ranging from 2.12–2.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–43°. 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 corners with four WO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–48°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one W3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one W3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one W3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W3+, and one P5+ atom.