Materials Data on TaAsO5 by Materials Project

Abstract

TaAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.92–2.14 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of As–O bond distances ranging from 1.64–1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As5+ atom.