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DOE OSTI2020

Materials Data on BaLaBr5 by Materials Project

BaLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.20–3.95 Å. La3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–3.15 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaLaBr5 by Materials Project

BaLaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (3.31 Å) and two longer (3.39 Å) Ba–Br bond lengths. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–3.28 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaLaBr5 by Materials Project

BaLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form distorted edge-sharing BaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.17–3.53 Å. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.08–3.18 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗