Materials Data on NdGa4Co9 by Materials Project

Abstract

NdCo9Ga4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to sixteen Co and eight equivalent Ga atoms. There are eight shorter (3.34 Å) and eight longer (3.36 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 3.27 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to eight Co and four equivalent Ga atoms. There are four shorter (2.41 Å) and four longer (2.46 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.51 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, six Co, and four equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.72 Å. There are two shorter (2.55 Å) and two longer (2.62 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, six Co, and four equivalent Ga atoms. There are two shorter (2.54 Å) and one longer (2.56 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.40–2.47 Å. Ga is bonded in a 11-coordinate geometry to two equivalent Nd and nine Co atoms.