Materials Data on Lu2FeC4 by Materials Project

Abstract

Lu2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Lu–C bond distances ranging from 2.32–2.58 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CLu5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Fe–C bond lengths are 1.90 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five equivalent Lu3+ and one C2- atom to form distorted CLu5C octahedra that share corners with six equivalent CLu5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CLu5C octahedra. The corner-sharing octahedra tilt angles range from 7–53°. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Lu3+, two equivalent Fe2+, and one C2- atom.