Materials Data on Sc2TlCu3Se5 by Materials Project

Abstract

Sc2Cu3TlSe5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded to six Se2- atoms to form ScSe6 octahedra that share a cornercorner with one ScSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent ScSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sc–Se bond distances ranging from 2.69–2.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ScSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent ScSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Cu–Se bond distances ranging from 2.45–2.52 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent ScSe6 octahedra. There are two shorter (2.44 Å) and two longer (2.53 Å) Cu–Se bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Sc3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sc3+, three Cu1+, and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sc3+, two equivalent Cu1+, and one Tl1+ atom.