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DOE OSTI2020

Materials Data on La5Pb3I by Materials Project

La5Pb3I crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent I atoms. There are a spread of La–Pb bond distances ranging from 3.35–3.76 Å. Both La–I bond lengths are 3.26 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.56 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. I is bonded to six equivalent La atoms to form face-sharing ILa6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La3PbI3 by Materials Project

La3PbI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La is bonded to two equivalent Pb and four equivalent I atoms to form a mixture of edge and corner-sharing LaPb2I4 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. Both La–Pb bond lengths are 3.18 Å. There are two shorter (3.34 Å) and two longer (3.36 Å) La–I bond lengths. Pb is bonded to six equivalent La atoms to form edge-sharing PbLa6 octahedra. I is bonded in a rectangular see-saw-like geometry to four equivalent La atoms.

36 MATERIALS SCIENCE↗