Materials Data on Nb3(CuTe3)2 by Materials Project

Abstract

Nb3(CuTe3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.75–3.50 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.71–3.00 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–3.38 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–3.13 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.33+ and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+3.33+ and one Cu1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Nb+3.33+ and three Cu1+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Nb+3.33+ and two equivalent Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+3.33+ and one Cu1+ atom.