Materials Data on NbTe4I by Materials Project

Abstract

NbTe4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the second Nb3+ site, Nb3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.96 Å. There are eight inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ and one Te+0.50- atom. The Te–Te bond length is 2.81 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Nb3+, one Te+0.50-, and one I1- atom. The Te–Te bond length is 2.85 Å. The Te–I bond length is 3.66 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to two Nb3+, one Te+0.50-, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.33–4.01 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+ and one I1- atom. The Te–I bond length is 3.27 Å. In the fifth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the sixth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the seventh Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+, one Te+0.50-, and one I1- atom. The Te–I bond length is 3.22 Å. In the eighth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+ and one I1- atom. The Te–I bond length is 3.27 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Te+0.50- atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four Te+0.50- atoms.