Materials Data on Cs3UF6 by Materials Project
Cs3UF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Cs–F bond lengths are 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.79 Å. U3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.23 Å) and two longer (2.32 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one U3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Cs1+ and one U3+ atom.