Materials Data on Th(As4O9)2 by Materials Project

Abstract

Th(As4O9)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.51 Å. There are four inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.85 Å) As–O bond length. In the second As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) As–O bond length. In the third As4+ site, As4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the fourth As4+ site, As4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one As4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one As4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one As4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one As4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As4+ atoms.