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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↗