Materials Data on CrCuRhSe4 by Materials Project
CuCrRhSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent RhSe6 octahedra. There are two shorter (2.51 Å) and four longer (2.52 Å) Cr–Se bond lengths. Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent RhSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are four shorter (2.51 Å) and two longer (2.52 Å) Rh–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra and corners with six equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–Se bond lengths are 2.39 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cr3+, two equivalent Rh4+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SeCrCuRh2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Rh4+, and one Cu1+ atom.