Materials Data on TiCrCuSe4 by Materials Project

TiCrCuSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent TiSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are two shorter (2.56 Å) and four longer (2.58 Å) Ti–Se bond lengths. 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 TiSe6 octahedra. All Cr–Se bond lengths are 2.55 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent TiSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Cu–Se bond lengths are 2.39 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+, one Cr3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two equivalent Cr3+, and one Cu1+ atom.