Materials Data on K5U2O4F9 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1680101· OSTI ID:1680101

K5U2O4F9 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to two O2- and three F1- atoms to form distorted KO2F3 trigonal bipyramids that share corners with three equivalent UO2F5 pentagonal bipyramids, an edgeedge with one UO2F5 pentagonal bipyramid, and an edgeedge with one KO2F3 trigonal bipyramid. There are one shorter (2.63 Å) and one longer (2.88 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.68–2.83 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The K–O bond length is 3.18 Å. There are a spread of K–F bond distances ranging from 2.52–3.14 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both K–O bond lengths are 2.90 Å. There are two shorter (2.46 Å) and two longer (2.51 Å) K–F bond lengths. U6+ is bonded to two O2- and five F1- atoms to form distorted UO2F5 pentagonal bipyramids that share a cornercorner with one UO2F5 pentagonal bipyramid, corners with three equivalent KO2F3 trigonal bipyramids, and an edgeedge with one KO2F3 trigonal bipyramid. There is one shorter (1.84 Å) and one longer (1.85 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.23–2.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one U6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one U6+ atom. In the second F1- site, F1- is bonded to three K1+ and one U6+ atom to form a mixture of distorted edge and corner-sharing FK3U trigonal pyramids. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U6+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one U6+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one U6+ 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: 1680101
• Report Number(s): mp-1180964
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-K-O-U
K5U2O4F9
crystal structure