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, 1, 0) direction. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.84–2.98 Å. In the second Nb2+ site, Nb2+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.98 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Si–Te bond lengths are 2.73 Å. In the second Si4+ site, Si4+ is bonded in a square co-planar geometry to four Te2- atoms. All Si–Te bond lengths are 2.73 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb2+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb2+ and one Si4+ atom.