Materials Data on TaAsO4 by Materials Project

Abstract

TaAsO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ta–O bond distances ranging from 1.91–2.03 Å. As3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.79–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent As3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.