Materials Data on Zr6Ni2O by Materials Project

Abstract

Zr6Ni2O crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zr6Ni2O sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ni atoms. Both Zr–Ni bond lengths are 2.64 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Ni and two equivalent O atoms. Both Zr–Ni bond lengths are 2.65 Å. Both Zr–O bond lengths are 2.27 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Ni and one O atom. Both Zr–Ni bond lengths are 2.65 Å. The Zr–O bond length is 2.34 Å. Ni is bonded in a 6-coordinate geometry to six Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.