Materials Data on Rb3PuH4O7 by Materials Project

Abstract

Rb3PuH4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.93 Å) and one longer (3.05 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.86–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.92 Å) and one longer (2.96 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.91–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.18 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.90–2.36 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.02 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Pu7+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pu7+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms.