Materials Data on Rb2ZrTe3 by Materials Project

Abstract

Rb2ZrTe3 is Modderite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.64–4.08 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.56–3.96 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 2.86–3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Zr4+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Zr4+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Zr4+ atoms.