Materials Data on KUN3O11 by Materials Project

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

DOI:https://doi.org/10.17188/1268101· OSTI ID:1268101

KUN3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted corner-sharing KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 2.93–3.32 Å. U6+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.80 Å) and two longer (2.49 Å) U–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ 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: 1268101
• Report Number(s): mp-554783
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-N-O-U
KUN3O11
crystal structure