Materials Data on La15FeGe9 by Materials Project

Abstract

La15Ge9Fe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to six Ge atoms to form a mixture of distorted face, edge, and corner-sharing LaGe6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of La–Ge bond distances ranging from 3.20–3.35 Å. In the second La site, La is bonded in a 4-coordinate geometry to one Fe and five Ge atoms. The La–Fe bond length is 2.72 Å. There are a spread of La–Ge bond distances ranging from 3.18–3.95 Å. In the third La site, La is bonded in a 5-coordinate geometry to one Fe and four Ge atoms. The La–Fe bond length is 2.74 Å. There are a spread of La–Ge bond distances ranging from 3.17–3.35 Å. In the fourth La site, La is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of La–Ge bond distances ranging from 3.12–3.39 Å. Fe is bonded in an octahedral geometry to six La atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms.