Materials Data on Nb4Te17I4 by Materials Project

Abstract

Nb4Te17I4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Nb–Te bond distances ranging from 2.84–2.99 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Nb–Te bond distances ranging from 2.77–3.01 Å. There are nine inequivalent Te+0.94- sites. In the first Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two equivalent I1- atoms. The Te–Te bond length is 2.78 Å. There are one shorter (3.45 Å) and one longer (4.02 Å) Te–I bond lengths. In the second Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. There are one shorter (3.76 Å) and one longer (4.27 Å) Te–I bond lengths. In the third Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and three I1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–I bond distances ranging from 3.94–4.22 Å. In the fourth Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two I1- atoms. There are one shorter (3.69 Å) and one longer (4.45 Å) Te–I bond lengths. In the fifth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.14–4.67 Å. In the sixth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. There are one shorter (3.56 Å) and one longer (4.22 Å) Te–I bond lengths. In the seventh Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to one Nb5+, two Te+0.94-, and two equivalent I1- atoms. The Te–Te bond length is 2.83 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Te–I bond lengths. In the eighth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent I1- atoms. Both Te–I bond lengths are 4.58 Å. In the ninth Te+0.94- site, Te+0.94- is bonded in a 5-coordinate geometry to two Nb5+, one Te+0.94-, and two I1- atoms. There are one shorter (3.48 Å) and one longer (3.85 Å) Te–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 10-coordinate geometry to ten Te+0.94- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to nine Te+0.94- atoms.