Materials Data on La5Si3 by Materials Project

Abstract

La5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La+2.40+ sites. In the first La+2.40+ site, La+2.40+ is bonded to six Si4- atoms to form LaSi6 octahedra that share corners with six equivalent LaSi6 octahedra, corners with sixteen equivalent LaSi5 trigonal bipyramids, and faces with eight equivalent LaSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–58°. There are four shorter (3.24 Å) and two longer (3.47 Å) La–Si bond lengths. In the second La+2.40+ site, La+2.40+ is bonded to five Si4- atoms to form LaSi5 trigonal bipyramids that share corners with four equivalent LaSi6 octahedra, corners with twelve equivalent LaSi5 trigonal bipyramids, edges with seven equivalent LaSi5 trigonal bipyramids, faces with two equivalent LaSi6 octahedra, and a faceface with one LaSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of La–Si bond distances ranging from 3.13–3.27 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten La+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight La+2.40+ and one Si4- atom. The Si–Si bond length is 2.55 Å.