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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsUF6 by Materials Project

CsUF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent UF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent UF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are six shorter (3.19 Å) and six longer (3.50 Å) Cs–F bond lengths. U5+ is bonded to six equivalent F1- atoms to form UF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All U–F bond lengths are 2.09 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsU2F9 by Materials Project

CsU2F9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.13 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.23–2.45 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.10–2.47 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two U4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two U4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two U4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two U4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ and two U4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom.

36 MATERIALS SCIENCE↗