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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaLaI5 by Materials Project

CaLaI5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaLaI5 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.16–3.58 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLaI5 by Materials Project

CaLaI5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaLaI5 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.07–3.41 Å. La3+ is bonded to six I1- atoms to form edge-sharing LaI6 octahedra. There are a spread of La–I bond distances ranging from 3.16–3.20 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom.

36 MATERIALS SCIENCE↗