Materials Data on Cs2Zr(AgTe2)2 by Materials Project

Abstract

Cs2Zr(AgTe2)2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.98–4.10 Å. Zr4+ is bonded to four equivalent Te2- atoms to form ZrTe4 tetrahedra that share edges with four AgTe4 tetrahedra. All Zr–Te bond lengths are 2.77 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and edges with two equivalent ZrTe4 tetrahedra. All Ag–Te bond lengths are 2.87 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and edges with two equivalent ZrTe4 tetrahedra. All Ag–Te bond lengths are 2.86 Å. Te2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Zr4+, and two Ag1+ atoms.