Materials Data on As2O5 by Materials Project

Abstract

As2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.82–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms.