Materials Data on Nb2SiTe4 by Materials Project

Abstract

Nb2SiTe4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb2SiTe4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a distorted see-saw-like geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.78–2.92 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.72–2.89 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Si–Te bond lengths are 2.79 Å. In the second Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two equivalent Te2- atoms. Both Si–Te bond lengths are 2.86 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two Nb2+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two Nb2+ atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Nb2+ and one Si4+ atom.