Materials Data on Ba3La2Cl12 by Materials Project

Abstract

Ba3La2Cl12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.43 Å. La3+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.29 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing ClBa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing ClBa2La2 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom.