Materials Data on BaNiCl3 by Materials Project

Abstract

BaNiCl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Cl1- atoms to form BaCl12 cuboctahedra that share corners with six equivalent BaCl12 cuboctahedra, corners with six equivalent NiCl6 octahedra, faces with eight equivalent BaCl12 cuboctahedra, and faces with six equivalent NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Cl bond distances ranging from 3.32–3.47 Å. Ni1+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share corners with six equivalent BaCl12 cuboctahedra, faces with six equivalent BaCl12 cuboctahedra, and faces with two equivalent NiCl6 octahedra. All Ni–Cl bond lengths are 2.48 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms.