Materials Data on CeFeAsO by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1277425· OSTI ID:1277425

CeFeAsO is Parent of FeAs superconductors structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are a spread of Ce–As bond distances ranging from 3.20–3.23 Å. There are two shorter (2.35 Å) and two longer (2.36 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are two shorter (3.27 Å) and two longer (3.28 Å) Ce–As bond lengths. There are a spread of Ce–O bond distances ranging from 2.33–2.35 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.62 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.62 Å) Fe–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-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: 1277425
• Report Number(s): mp-605060
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ce-Fe-O
CeFeAsO
crystal structure