Materials Data on RbAs2H5O8 by Materials Project

Abstract

RbH5(AsO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.33 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one As5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one As5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one As5+, and one H1+ atom.