Materials Data on Na4Ce(As2O7)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1272075· OSTI ID:1272075

Na4Ce(As2O7)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.69 Å. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.41 Å) Ce–O bond lengths. As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one As5+ atom.

• 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: 1272075
• Report Number(s): mp-561448
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ce-Na-O
Na4Ce(As2O7)2
crystal structure