Materials Data on NdSi3Ir by Materials Project

Abstract

NdIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.38 Å) and one longer (3.40 Å) Nd–Ir bond lengths. There are a spread of Nd–Si bond distances ranging from 3.13–3.37 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Nd and five Si atoms. There are one shorter (2.38 Å) and four longer (2.39 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Nd, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Nd, two equivalent Ir, and two equivalent Si atoms.