Materials Data on Ce3(AlI)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279601· OSTI ID:1279601

Ce3(AlI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of Ce–Al bond distances ranging from 3.13–3.21 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Ce–I bond lengths. In the second Ce site, Ce is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of Ce–Al bond distances ranging from 3.19–3.50 Å. There are two shorter (3.36 Å) and one longer (3.37 Å) Ce–I bond lengths. In the third Ce site, Ce is bonded to three Al and four I atoms to form distorted edge-sharing CeAl3I4 pentagonal bipyramids. There are a spread of Ce–Al bond distances ranging from 3.11–3.26 Å. There are a spread of Ce–I bond distances ranging from 3.25–3.45 Å. In the fourth Ce site, Ce is bonded to three Al and four I atoms to form distorted edge-sharing CeAl3I4 pentagonal bipyramids. There are a spread of Ce–Al bond distances ranging from 3.10–3.26 Å. There are a spread of Ce–I bond distances ranging from 3.26–3.44 Å. In the fifth Ce site, Ce is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of Ce–Al bond distances ranging from 3.19–3.50 Å. There are one shorter (3.36 Å) and two longer (3.38 Å) Ce–I bond lengths. In the sixth Ce site, Ce is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of Ce–Al bond distances ranging from 3.12–3.19 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Ce–I bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.52–2.57 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to seven Ce and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 9-coordinate geometry to seven Ce and two equivalent Al atoms. There are four inequivalent I sites. In the first I site, I is bonded to five Ce atoms to form distorted edge-sharing ICe5 square pyramids. In the second I site, I is bonded in a 4-coordinate geometry to four Ce atoms. In the third I site, I is bonded to five Ce atoms to form distorted edge-sharing ICe5 square pyramids. In the fourth I site, I is bonded in a 4-coordinate geometry to four Ce atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1279601
• Report Number(s): mp-636773
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ce-I
Ce3(AlI)2
crystal structure