Materials Data on La3VH3O8 by Materials Project

Abstract

La3VH3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.65 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.62 Å. V4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.98 Å. There are two 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 0.97 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one V4+ atom to form a mixture of distorted corner and edge-sharing OLa3V tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one V4+ atom to form a mixture of distorted corner and edge-sharing OLa3V tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one H1+ atom.