Materials Data on Nb5(NiP)4 by Materials Project

Abstract

Nb5(NiP)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.72 Å. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent P atoms. All Nb–P bond lengths are 2.65 Å. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to six Nb and three equivalent Ni atoms.