Materials Data on Nb9TlSe12 by Materials Project
Nb9TlSe12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Nb+2.56+ sites. In the first Nb+2.56+ site, Nb+2.56+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.60–2.83 Å. In the second Nb+2.56+ site, Nb+2.56+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.84 Å. In the third Nb+2.56+ site, Nb+2.56+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.84 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Tl–Se bond lengths are 3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Tl–Se bond lengths are 3.33 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.56+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.56+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.56+ atoms. In the fourth Se2- site, Se2- is bonded to six Nb+2.56+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids.