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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(LaI4)2 by Materials Project

Ca(LaI4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with four equivalent LaI6 octahedra and edges with two equivalent LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Ca–I bond distances ranging from 3.14–3.28 Å. La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, an edgeedge with one LaI6 octahedra, and an edgeedge with one CaI6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of La–I bond distances ranging from 3.12–3.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar 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 Cmcm 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 distorted CaI6 pentagonal pyramids that share corners with four equivalent LaI6 octahedra and faces with two equivalent CaI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 73°. There are two shorter (3.08 Å) and four longer (3.39 Å) Ca–I bond lengths. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with four equivalent CaI6 pentagonal pyramids and edges with two equivalent LaI6 octahedra. There are four shorter (3.18 Å) and two longer (3.20 Å) La–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to 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 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 Cmcm 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 four shorter (3.12 Å) and two longer (3.13 Å) Ca–I bond lengths. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.16–3.53 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate 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 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↗