Materials Data on Li6MnV3(PO4)6 by Materials Project

Abstract

Li6V3Mn(PO4)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.29–2.49 Å. In the second Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.50 Å. V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mn–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom.