Materials Data on Nb2Te6I by Materials Project

Abstract

Nb2Te6I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Nb2Te6I sheets oriented in the (0, 1, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Nb–Te bond distances ranging from 2.84–3.05 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a 7-coordinate geometry to six Te1- and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.75–3.00 Å. The Nb–I bond length is 2.89 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to three Nb+3.50+, one Te1-, and two equivalent I1- atoms. The Te–Te bond length is 2.82 Å. There are one shorter (3.62 Å) and one longer (3.86 Å) Te–I bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to two Nb+3.50+ and one Te1- atom. In the third Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Nb+3.50+ atoms. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one I1- atom. The Te–I bond length is 3.34 Å. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Nb+3.50+ atoms. In the sixth Te1- site, Te1- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. I1- is bonded in a 1-coordinate geometry to one Nb+3.50+ and three Te1- atoms.