Materials Data on NdAsO4 by Materials Project

Abstract

NdAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.63 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one As5+ atom.