Materials Data on Nb3Ag2TeS6 by Materials Project

Abstract

Nb3Ag2TeS6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. Ag1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.56 Å. Te2- is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Te–S bond lengths are 2.63 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb4+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb4+ and one Te2- atom.