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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeSiI by Materials Project

CeSiI crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CeSiI sheet oriented in the (0, 0, 1) direction. Ce is bonded in a 9-coordinate geometry to six equivalent Si and three equivalent I atoms. There are three shorter (3.05 Å) and three longer (3.11 Å) Ce–Si bond lengths. All Ce–I bond lengths are 3.23 Å. Si is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Si atoms. All Si–Si bond lengths are 2.40 Å. I is bonded in a 3-coordinate geometry to three equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4SiI5 by Materials Project

Ce4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to one Si and five I atoms to form a mixture of distorted edge and corner-sharing CeSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Ce–Si bond length is 2.84 Å. There are a spread of Ce–I bond distances ranging from 3.19–3.68 Å. In the second Ce site, Ce is bonded to two equivalent Si and four I atoms to form a mixture of edge and corner-sharing CeSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both Ce–Si bond lengths are 2.92 Å. There are a spread of Ce–I bond distances ranging from 3.24–3.40 Å. Si is bonded to six Ce atoms to form edge-sharing SiCe6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Ce atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Ce atoms. In the third I site, I is bonded in a square co-planar geometry to four equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3SiI3 by Materials Project

Ce3SiI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ce is bonded to two equivalent Si and four equivalent I atoms to form a mixture of corner and edge-sharing CeSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. Both Ce–Si bond lengths are 2.91 Å. There are two shorter (3.23 Å) and two longer (3.31 Å) Ce–I bond lengths. Si is bonded to six equivalent Ce atoms to form edge-sharing SiCe6 octahedra. I is bonded in a rectangular see-saw-like geometry to four equivalent Ce atoms.

36 MATERIALS SCIENCE↗