Materials Data on Li2V(PO4)2 by Materials Project

Abstract

Li2VOP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.71 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.28 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 corners with three equivalent VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one V4+, and one P5+ atom to form distorted OLi2VP trigonal pyramids that share corners with two equivalent OLi3P tetrahedra and an edgeedge with one OLi2VP trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one V4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with two equivalent OLi3P tetrahedra and corners with two equivalent OLi2VP trigonal pyramids.