DOI: 10.17188/1306634
title: Materials Data on LiVPH2O5 by Materials Project

description: LiVPH2O5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three PO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three PO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.02 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with three PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.11–2.32 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with three PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.10–2.39 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 LiO4 tetrahedra, corners with three VO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three VO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded to one Li1+, two V2+, and one P5+ atom to form distorted edge-sharing OLiV2P trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V2+, and one P5+ atom to form distorted edge-sharing OLiV2P trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom.