Materials Data on RbUH2SeO7F by Materials Project
RbUH2SeO7F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.42 Å. U6+ is bonded to five O2- and two equivalent F1- atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two equivalent UO5F2 pentagonal bipyramids and corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.42 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) U–F bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 O2- atom. The H–O bond length is 0.98 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO5F2 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U6+ atoms.