Materials Data on Rb2U3P4H4O19 by Materials Project

Abstract

Rb2U3P4H2O19H2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four hydrogen molecules and one Rb2U3P4H2O19 framework. In the Rb2U3P4H2O19 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.39 Å. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with six PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. In the second U4+ site, U4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. In the third U4+ site, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three PHO3 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one U4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one U4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two U4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two U4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.