Materials Data on ZrCu2Te3 by Materials Project

Abstract

Cu2ZrTe3 is Hausmannite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr4+ is bonded to six Te2- atoms to form distorted ZrTe6 octahedra that share corners with nine CuTe4 tetrahedra, edges with four equivalent ZrTe6 octahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Zr–Te bond distances ranging from 2.78–3.14 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent ZrTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent ZrTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–Te bond distances ranging from 2.60–2.69 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with seven equivalent ZrTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Cu–Te bond distances ranging from 2.62–2.73 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Zr4+ and three equivalent Cu1+ atoms. In the third Te2- site, Te2- is bonded to one Zr4+ and three Cu1+ atoms to form distorted corner-sharing TeZrCu3 tetrahedra.