Materials Data on FeCu(RhSe2)4 by Materials Project

Abstract

FeCu(RhSe2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–Se bond lengths are 2.40 Å. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, and edges with six equivalent RhSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.53 Å) Rh–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Rh3+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SeCuRh3 trigonal pyramids. In the second Se2- site, Se2- is bonded to one Fe3+ and three equivalent Rh3+ atoms to form distorted SeFeRh3 trigonal pyramids that share corners with twelve SeCuRh3 trigonal pyramids and edges with three equivalent SeFeRh3 trigonal pyramids.