Materials Data on UBiO5 by Materials Project

Abstract

UBiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with four equivalent BiO6 pentagonal pyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of U–O bond distances ranging from 1.86–2.52 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent U5+ and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U5+ and two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U5+ and one Bi5+ atom.