Materials Data on Rb4U3(AsO8)2 by Materials Project

Rb4U3(AsO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.26 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.79 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.68 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.85–2.45 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two U6+, and one As5+ atom.