DOI: 10.17188/1652095
title: Materials Data on Nb12Tl(Te3As)4 by Materials Project

description: Nb12Tl(AsTe3)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.92+ sites. In the first Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the second Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the third Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the fourth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the fifth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the sixth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the seventh Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the eighth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the ninth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the second As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the third As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom.