Materials Data on Cr(RhSe2)2 by Materials Project

Abstract

Cr(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (2.58 Å) and two longer (2.62 Å) Cr–Se bond lengths. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–Se bond distances ranging from 2.47–2.62 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr2+ and three equivalent Rh3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr2+ and three equivalent Rh3+ atoms.