Materials Data on Rb2U5(PO7)4 by Materials Project

Abstract

Rb2U5(PO7)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.30 Å. In the second Rb site, Rb is bonded to seven O atoms to form RbO7 hexagonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.98–3.30 Å. There are three inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.54 Å. In the second U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.56 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent RbO7 hexagonal pyramids and corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.39 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two U and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb, two U, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two U and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two U and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the twelfth O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one U and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Rb, one U, and one P atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one U atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Rb atoms.