Materials Data on NbAsO4 by Materials Project

Abstract

NbAsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of Nb–O bond distances ranging from 1.86–2.26 Å. As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Nb5+ and two equivalent As3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one As3+ atom.