Materials Data on BaLaCl5 by Materials Project

Abstract

BaLaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.26–3.67 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.81–3.24 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.79–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to three equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.