Materials Data on KUN3O11 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1700889· OSTI ID:1700889

KUN3O11 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.30 Å. U6+ is bonded in a distorted linear geometry to three O2- atoms. There are two shorter (1.80 Å) and one longer (2.48 Å) U–O bond lengths. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. 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. In the third 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 eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent 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: 1700889
• Report Number(s): mp-1199439
• Country of Publication: United States
• Language: English

Related Subjects

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