Materials Data on Nb4Te9I4O by Materials Project

Abstract

Nb4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Nb4Te9OI4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded in a distorted single-bond geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.83–2.93 Å. The Nb–O bond length is 2.18 Å. The Nb–I bond length is 2.85 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded in a distorted single-bond geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.80–3.19 Å. The Nb–O bond length is 2.00 Å. The Nb–I bond length is 2.83 Å. There are five inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+, one Te+1.33-, and one I1- atom. The Te–Te bond length is 2.74 Å. The Te–I bond length is 3.56 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 12-coordinate geometry to two Nb+4.50+, one Te+1.33-, and one I1- atom. The Te–I bond length is 3.59 Å. In the third Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+ and one I1- atom. The Te–I bond length is 3.59 Å. In the fourth Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to four Nb+4.50+ and one O2- atom. The Te–O bond length is 2.87 Å. In the fifth Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+ and one I1- atom. The Te–I bond length is 3.56 Å. O2- is bonded in a 4-coordinate geometry to four Nb+4.50+ and one Te+1.33- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.50+ and two Te+1.33- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.50+ and two Te+1.33- atoms.