Materials Data on LaH3(SO4)3 by Materials Project

Abstract

LaH3(SO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.61 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom.