Materials Data on La21Fe8Sb7C12 by Materials Project

Abstract

LaLa20Fe8C12Sb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four lanthanum molecules and one La20Fe8C12Sb7 framework. In the La20Fe8C12Sb7 framework, there are two inequivalent La+2.52+ sites. In the first La+2.52+ site, La+2.52+ is bonded in a 7-coordinate geometry to three equivalent C4- and four Sb3- atoms. All La–C bond lengths are 2.75 Å. There are three shorter (3.45 Å) and one longer (3.79 Å) La–Sb bond lengths. In the second La+2.52+ site, La+2.52+ is bonded in a distorted L-shaped geometry to two equivalent C4- and two equivalent Sb3- atoms. Both La–C bond lengths are 2.56 Å. Both La–Sb bond lengths are 3.30 Å. Fe2+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 1.89 Å. C4- is bonded to four La+2.52+ and two equivalent Fe2+ atoms to form distorted edge-sharing CLa4Fe2 octahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight La+2.52+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent La+2.52+ atoms.