Materials Data on La6Fe13Pb by Materials Project

Abstract

La6Fe13Pb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to twelve Fe and one Pb atom. There are a spread of La–Fe bond distances ranging from 3.07–3.27 Å. The La–Pb bond length is 3.49 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Fe and two equivalent Pb atoms. There are a spread of La–Fe bond distances ranging from 3.01–3.37 Å. Both La–Pb bond lengths are 3.43 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three La and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.73 Å. In the second Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted face and corner-sharing FeLa5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.63 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeLa2Fe10 cuboctahedra and faces with twelve FeLa5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent La and ten Fe atoms to form a mixture of face and corner-sharing FeLa2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Pb is bonded in a distorted q6 geometry to ten La atoms.