Materials Data on Ce3Si2S8Cl by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1266424· OSTI ID:1266424

Ce3Si2S8Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Ce–S bond distances ranging from 2.91–3.11 Å. The Ce–Cl bond length is 3.38 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Ce–S bond distances ranging from 2.90–3.37 Å. The Ce–Cl bond length is 2.88 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. Cl1- is bonded in a 1-coordinate geometry to three Ce3+ 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: 1266424
• Report Number(s): mp-542133
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Cl-S-Si
Ce3Si2S8Cl
crystal structure