Materials Data on Ba5La2Cl16 by Materials Project

Abstract

Ba5La2Cl16 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Cl1- atoms to form distorted BaCl8 hexagonal bipyramids that share corners with two equivalent LaCl6 octahedra and edges with two equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ba–Cl bond distances ranging from 3.22–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.71 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.06 Å) and four longer (3.51 Å) Ba–Cl bond lengths. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent BaCl8 hexagonal bipyramids and edges with two equivalent BaCl8 hexagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.75–2.82 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom.