Materials Data on RhSe2 by Materials Project

Abstract

RhSe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with four equivalent RhSe6 octahedra, corners with two equivalent SeRh3Se tetrahedra, and edges with four equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Rh–Se bond distances ranging from 2.48–2.55 Å. In the second Rh4+ site, Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with eight RhSe6 octahedra, a cornercorner with one SeRh3Se tetrahedra, and edges with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Rh–Se bond distances ranging from 2.45–2.53 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rh4+ and one Se2- atom. The Se–Se bond length is 2.56 Å. In the second Se2- site, Se2- is bonded to three equivalent Rh4+ and one Se2- atom to form distorted SeRh3Se tetrahedra that share corners with three RhSe6 octahedra and corners with six equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–81°. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Rh4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Rh4+ atoms.