Materials Data on Ba3La2Cl12 by Materials Project

Abstract

Ba3La2Cl12 crystallizes in the tetragonal P4/mbm 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 equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.20 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Cl1- atoms to form BaCl12 cuboctahedra that share corners with two equivalent BaCl12 cuboctahedra, edges with five equivalent BaCl12 cuboctahedra, edges with four equivalent LaCl7 pentagonal bipyramids, and faces with two equivalent LaCl7 pentagonal bipyramids. There are a spread of Ba–Cl bond distances ranging from 3.44–3.58 Å. La3+ is bonded to seven Cl1- atoms to form distorted LaCl7 pentagonal bipyramids that share edges with four equivalent BaCl12 cuboctahedra, an edgeedge with one LaCl7 pentagonal bipyramid, and faces with two equivalent BaCl12 cuboctahedra. There are four shorter (2.81 Å) and three longer (2.91 Å) La–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one La3+ atom.