Materials Data on Zr3As2 by Materials Project

Abstract

Zr3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five As3- atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–3.16 Å. In the second Zr2+ site, Zr2+ is bonded to five As3- atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.79 Å. In the third Zr2+ site, Zr2+ is bonded to five As3- atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.75–2.84 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Zr2+ atoms. In the second As3- site, As3- is bonded to seven Zr2+ atoms to form a mixture of distorted edge and corner-sharing AsZr7 pentagonal bipyramids.