Materials Data on Nd5Si4 by Materials Project

Abstract

Nd5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six Si atoms to form a mixture of distorted face and corner-sharing NdSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Nd–Si bond distances ranging from 3.05–3.43 Å. In the second 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 2.98–3.13 Å. In the third Nd site, Nd is bonded to six Si atoms to form a mixture of distorted edge, face, and corner-sharing NdSi6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Nd–Si bond distances ranging from 3.15–3.25 Å. There are three 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 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Nd and one Si atom. The Si–Si bond length is 2.47 Å.