Materials Data on Zr3As by Materials Project

Abstract

Zr3As crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent As atoms. There are one shorter (2.79 Å) and one longer (2.85 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a distorted see-saw-like geometry to four equivalent As atoms. There are a spread of Zr–As bond distances ranging from 2.82–2.88 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent As atoms. There are a spread of Zr–As bond distances ranging from 2.76–2.93 Å. As is bonded in a 9-coordinate geometry to nine Zr atoms.