Materials Data on La5Si4 by Materials Project

Abstract

La5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of La–Si bond distances ranging from 3.04–3.19 Å. In the second La site, La is bonded to six Si atoms to form a mixture of distorted edge, corner, and face-sharing LaSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of La–Si bond distances ranging from 3.20–3.41 Å. In the third La site, La is bonded to six Si atoms to form a mixture of corner and face-sharing LaSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are four shorter (3.20 Å) and two longer (3.25 Å) La–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight La 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 La and one Si atom.