Materials Data on AsAuO3 by Materials Project

Abstract

AuAsO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AuAsO3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.06 Å. In the second Au1+ site, Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.07 Å. As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Au1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au1+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms.