Materials Data on U2PbSe5 by Materials Project

Abstract

PbU2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.91–3.13 Å. In the second U4+ site, U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.81–2.97 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.03–3.50 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent U4+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three U4+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three U4+ and two equivalent Pb2+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three U4+ and two equivalent Pb2+ atoms.