Materials Data on As2W2O11 by Materials Project

Abstract

W2As2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of As–O bond distances ranging from 1.69–1.72 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There is one shorter (1.68 Å) and three longer (1.72 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one W6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one As5+ atom.