Materials Data on Sm5Si4 by Materials Project

Abstract

Sm5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded to six Si atoms to form a mixture of distorted face and corner-sharing SmSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Sm–Si bond distances ranging from 2.99–3.38 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sm–Si bond distances ranging from 2.93–3.09 Å. In the third Sm site, Sm is bonded to six Si atoms to form a mixture of distorted face, edge, and corner-sharing SmSi6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Sm–Si bond distances ranging from 3.13–3.21 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. The Si–Si bond length is 2.53 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Sm and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom.