Materials Data on Ce4Cu3(SO)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1752496· OSTI ID:1752496

Ce4Cu3(SO)4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four O2- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Ce–S bond lengths. All Ce–O bond lengths are 2.33 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. S2- is bonded in a 3-coordinate geometry to four equivalent Ce3+ and three Cu+1.33+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

• 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: 1752496
• Report Number(s): mp-1226848
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Cu-O-S
Ce4Cu3(SO)4
crystal structure