Materials Data on Zr2NiP by Materials Project

Abstract

Zr2NiP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Ni and four equivalent P atoms. There are two shorter (2.73 Å) and one longer (2.88 Å) Zr–Ni bond lengths. There are a spread of Zr–P bond distances ranging from 2.72–2.84 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Ni and three equivalent P atoms. There are a spread of Zr–Ni bond distances ranging from 2.69–2.83 Å. There are two shorter (2.74 Å) and one longer (2.85 Å) Zr–P bond lengths. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Zr and two equivalent Ni atoms.