Materials Data on Zr3Te by Materials Project

Abstract

Zr3Te crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to seven Zr and two equivalent Te atoms. There are a spread of Zr–Zr bond distances ranging from 2.83–3.25 Å. Both Zr–Te bond lengths are 3.13 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to six equivalent Zr and three equivalent Te atoms. All Zr–Te bond lengths are 3.29 Å. In the third Zr site, Zr is bonded to six equivalent Zr and six equivalent Te atoms to form edge-sharing ZrZr6Te6 cuboctahedra. All Zr–Te bond lengths are 3.53 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Te site, Te is bonded in a hexagonal planar geometry to six equivalent Zr atoms.