Materials Data on K2ZrTe3 by Materials Project

Abstract

K2ZrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.57–4.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.92 Å. Zr4+ is bonded to six Te2- atoms to form face-sharing ZrTe6 octahedra. There are a spread of Zr–Te bond distances ranging from 2.85–3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four K1+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing TeK4Zr2 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Zr4+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Zr4+ atoms.