Materials Data on NbTlCl6 by Materials Project
NbTlCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with two equivalent TlCl12 cuboctahedra, edges with two equivalent TlCl12 cuboctahedra, and faces with two equivalent TlCl12 cuboctahedra. All Nb–Cl bond lengths are 2.38 Å. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with four equivalent TlCl12 cuboctahedra, corners with two equivalent NbCl6 octahedra, edges with four equivalent TlCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, and faces with two equivalent NbCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Tl–Cl bond distances ranging from 3.63–3.77 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms.