Materials Data on Nb3SiTe6 by Materials Project
Nb3SiTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nb3SiTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ 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 2.81–2.89 Å. In the second Nb+2.67+ site, Nb+2.67+ 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 2.76–2.96 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are four shorter (2.84 Å) and two longer (2.96 Å) Nb–Te bond lengths. Si4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.72 Å) and two longer (2.76 Å) Si–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom.