Materials Data on Rb2UC2SO11 by Materials Project
Rb2UC2SO11 crystallizes in the orthorhombic Pna2_1 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 2.87–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.86 Å) and one longer (3.29 Å) Rb–O bond lengths. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom.