Materials Data on Rb2Th(AsO4)2 by Materials Project

Abstract

Rb2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.18 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.42 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.55 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Th4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one As5+ atom.