Materials Data on TlNiCl3 by Materials Project

Abstract

NiTlCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent NiCl6 octahedra. All Ni–Cl bond lengths are 2.40 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent NiCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent NiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.49 Å) and six longer (3.65 Å) Tl–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms.