Materials Data on BaLaCl5 by Materials Project

Abstract

BaLaCl5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.57 Å. La3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–2.98 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.