Materials Data on Nb12TlTe16 by Materials Project

Abstract

Nb12TlTe16 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Nb+2.58+ sites. In the first Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.03 Å. In the second Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.02 Å. In the third Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Nb–Te bond distances ranging from 2.80–3.05 Å. In the fourth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.79–3.00 Å. In the fifth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. Tl1+ is bonded in a 3-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.41–3.84 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the fourth Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the fifth Te2- site, Te2- is bonded to six equivalent Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the sixth Te2- site, Te2- is bonded to six equivalent Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and two equivalent Tl1+ atoms. In the tenth Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.