Materials Data on Nd5Si4 by Materials Project

Abstract

Nd5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Nd–Si bond distances ranging from 2.96–3.12 Å. In the second Nd site, Nd is bonded to six Si atoms to form a mixture of distorted corner, edge, and face-sharing NdSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Nd–Si bond distances ranging from 3.15–3.35 Å. In the third Nd site, Nd is bonded to six Si atoms to form a mixture of corner and face-sharing NdSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Nd–Si bond distances ranging from 3.11–3.18 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Nd and one Si atom.