Materials Data on PuFeC2 by Materials Project

Abstract

PuFeC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pu5+ is bonded to five equivalent C4- atoms to form a mixture of distorted corner and edge-sharing PuC5 square pyramids. There are one shorter (2.29 Å) and four longer (2.43 Å) Pu–C bond lengths. Fe3+ is bonded to four equivalent C4- atoms to form FeC4 tetrahedra that share corners with four equivalent CPu5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with four equivalent FeC4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–C bond lengths are 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to four equivalent Fe3+ and one C4- atom. The C–C bond length is 1.46 Å. In the second C4- site, C4- is bonded to five equivalent Pu5+ and one C4- atom to form CPu5C octahedra that share corners with four equivalent CPu5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with eight equivalent CPu5C octahedra. The corner-sharing octahedral tilt angles are 14°.