DOI: 10.17188/1700929
title: Materials Data on Rb2U2P3H3O13 by Materials Project

description: Rb2U2P3H3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 3.13–3.52 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 2.88–3.36 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.30 Å. In the second U3+ site, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 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 equivalent UO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–47°. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are three 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one U3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one U3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one U3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one U3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U3+, and one P5+ atom.