Materials Data on Sm11(Fe2C3)6 by Materials Project

Abstract

Sm(Sm5(Fe2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two samarium molecules and one Sm5(Fe2C3)3 framework. In the Sm5(Fe2C3)3 framework, there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight C+3.83- atoms to form distorted SmC8 hexagonal bipyramids that share edges with two equivalent SmC8 hexagonal bipyramids, edges with four equivalent SmC6 pentagonal pyramids, and faces with four equivalent SmC8 hexagonal bipyramids. There are four shorter (2.63 Å) and four longer (2.68 Å) Sm–C bond lengths. In the second Sm3+ site, Sm3+ is bonded to six equivalent C+3.83- atoms to form distorted SmC6 pentagonal pyramids that share corners with six equivalent SmC6 pentagonal pyramids and edges with six equivalent SmC8 hexagonal bipyramids. There are three shorter (2.65 Å) and three longer (2.69 Å) Sm–C bond lengths. Fe3+ is bonded in a trigonal non-coplanar geometry to three C+3.83- atoms. There is two shorter (1.82 Å) and one longer (1.96 Å) Fe–C bond length. There are two inequivalent C+3.83- sites. In the first C+3.83- site, C+3.83- is bonded in a 7-coordinate geometry to four equivalent Sm3+, two equivalent Fe3+, and one C+3.83- atom. The C–C bond length is 1.43 Å. In the second C+3.83- site, C+3.83- is bonded to four Sm3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing CSm4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–72°.