Materials Data on As2(SO4)3 by Materials Project

Abstract

As2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two As2(SO4)3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.87 Å) and one longer (1.91 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.85–1.90 Å. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. In the second S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. In the third S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom.