Materials Data on NaZrCuTe3 by Materials Project

Abstract

NaCuZrTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.25–3.84 Å. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with four equivalent ZrTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Zr–Te bond distances ranging from 2.82–3.05 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one ZrTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent ZrTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Cu–Te bond distances ranging from 2.63–2.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Na1+ and three equivalent Zr4+ atoms to form distorted edge-sharing TeNa2Zr3 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.