DOI: 10.17188/1679157
title: Materials Data on Li6V3P8O29 by Materials Project

description: Li6V3P8O29 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are one shorter (1.86 Å) and three longer (2.21 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are one shorter (1.86 Å) and three longer (2.30 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. There are four 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 LiO6 octahedra, corners with two equivalent VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom.