Materials Data on ZrCrCuSe4 by Materials Project

Abstract

CuCrZrSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CrSe6 octahedra. All Zr–Se bond lengths are 2.70 Å. 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 ZrSe6 octahedra. There are two shorter (2.58 Å) and four longer (2.59 Å) Cr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent ZrSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Zr4+, one Cr3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Zr4+, two equivalent Cr3+, and one Cu1+ atom.