Materials Data on Nb3Te8I7O by Materials Project

Abstract

Nb3Te8OI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded in a distorted single-bond geometry to four Te+0.50-, one O2-, and two I1- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.98 Å. The Nb–O bond length is 1.98 Å. There are one shorter (2.77 Å) and one longer (2.87 Å) Nb–I bond lengths. In the second Nb+4.33+ site, Nb+4.33+ is bonded in a 1-coordinate geometry to four Te+0.50-, one O2-, and two I1- atoms. There are one shorter (2.89 Å) and three longer (2.90 Å) Nb–Te bond lengths. The Nb–O bond length is 2.17 Å. There are one shorter (2.78 Å) and one longer (2.85 Å) Nb–I bond lengths. In the third Nb+4.33+ site, Nb+4.33+ is bonded in a distorted single-bond geometry to four Te+0.50-, one O2-, and two I1- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.99 Å. The Nb–O bond length is 1.97 Å. There are one shorter (2.77 Å) and one longer (2.89 Å) Nb–I bond lengths. There are eight inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and five I1- atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Te–Te bond lengths. The Te–O bond length is 3.45 Å. There are a spread of Te–I bond distances ranging from 3.63–4.28 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, three Te+0.50-, one O2-, and four I1- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.66 Å. The Te–O bond length is 3.45 Å. There are a spread of Te–I bond distances ranging from 3.31–4.50 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and four I1- atoms. The Te–O bond length is 3.46 Å. There are a spread of Te–I bond distances ranging from 3.41–4.21 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to two Nb+4.33+ atoms. In the fifth Te+0.50- site, Te+0.50- is bonded in a 12-coordinate geometry to two Nb+4.33+, one Te+0.50-, and one I1- atom. The Te–I bond length is 3.61 Å. In the sixth Te+0.50- site, Te+0.50- is bonded in a 9-coordinate geometry to two Nb+4.33+ atoms. In the seventh Te+0.50- site, Te+0.50- is bonded in a 7-coordinate geometry to two Nb+4.33+ and one I1- atom. The Te–I bond length is 3.65 Å. In the eighth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and five I1- atoms. The Te–O bond length is 3.43 Å. There are a spread of Te–I bond distances ranging from 3.50–4.56 Å. O2- is bonded in a T-shaped geometry to three Nb+4.33+ and four Te+0.50- atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and one Te+0.50- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Te+0.50- atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and four Te+0.50- atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and four Te+0.50- atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and two Te+0.50- atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and one Te+0.50- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and two Te+0.50- atoms.