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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaLa2Cl8 by Materials Project

BaLa2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve Cl1- atoms to form distorted face-sharing BaCl12 cuboctahedra. There are a spread of Ba–Cl bond distances ranging from 3.20–3.66 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.91–2.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2Cl8 by Materials Project

BaLa2Cl8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.08 Å) and four longer (3.51 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.05 Å. La3+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.68–3.00 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗