Materials Data on Nb3Tl2Cl9 by Materials Project

Abstract

Nb3Tl2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.61 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.66 Å. Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.67 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded to one Nb+2.33+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing ClNbTl3 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Nb+2.33+ and two equivalent Tl1+ atoms.