Materials Data on K2U3H4(O3F4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1748102· OSTI ID:1748102

K2U3H4(O3F4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two H1+, two equivalent O2-, and four F1- atoms. There are one shorter (2.88 Å) and one longer (3.00 Å) K–H bond lengths. Both K–O bond lengths are 2.95 Å. There are two shorter (2.72 Å) and two longer (3.06 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three H1+ and four F1- atoms. There are a spread of K–H bond distances ranging from 2.84–2.97 Å. There are two shorter (2.66 Å) and two longer (2.85 Å) K–F bond lengths. There are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded to two O2- and five F1- atoms to form distorted corner-sharing UO2F5 pentagonal bipyramids. There is one shorter (1.79 Å) and one longer (1.82 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.22–2.47 Å. In the second U+4.67+ site, U+4.67+ is bonded in a 6-coordinate geometry to one H1+, two equivalent O2-, and four F1- atoms. The U–H bond length is 2.67 Å. Both U–O bond lengths are 1.80 Å. There are two shorter (2.26 Å) and two longer (2.30 Å) U–F bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two K1+ atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two K1+ atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one U+4.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U+4.67+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one U+4.67+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U+4.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two U+4.67+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two U+4.67+ atoms.

• 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: 1748102
• Report Number(s): mp-1212194
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-K-O-U
K2U3H4(O3F4)2
crystal structure