Materials Data on RbU3F10 by Materials Project

Abstract

RbU3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. All Rb–F bond lengths are 2.79 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent F1- atoms. All Rb–F bond lengths are 2.78 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.35–2.53 Å. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.34–2.51 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two U3+ atoms. In the third F1- site, F1- is bonded to one Rb1+ and three U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the fourth F1- site, F1- is bonded to one Rb1+ and three U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the fifth F1- site, F1- is bonded to one Rb1+ and three equivalent U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent U3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms.