Materials Data on CsLaH4(SO4)2 by Materials Project

Abstract

CsLaH4(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CsLaH4(SO4)2 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.08 Å) and one longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.14–3.49 Å. La3+ is bonded in a 6-coordinate geometry to three H1+ and six O2- atoms. There are a spread of La–H bond distances ranging from 2.92–3.02 Å. There are a spread of La–O bond distances ranging from 2.37–2.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one La3+ atom. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Cs1+ and one La3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one La3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ atom. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.44 Å) and three longer (1.52 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one La3+, and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one La3+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one La3+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.