Materials Data on Zr3Tl2(CuSe4)2 by Materials Project

Abstract

Tl2Cu2Zr3Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.72 Å) and four longer (2.73 Å) Zr–Se bond lengths. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share a cornercorner with one ZrSe6 octahedra, edges with four equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–Se bond distances ranging from 2.70–2.74 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four ZrSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.49 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Zr4+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zr4+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Zr4+, one Cu1+, and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Zr4+, one Cu1+, and three equivalent Tl1+ atoms.