Materials Data on Ca2UO5 by Materials Project

Abstract

Ca2UO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.99 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of U–O bond distances ranging from 2.03–2.24 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of U–O bond distances ranging from 1.98–2.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two U6+ atoms to form distorted corner-sharing OCa2U2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom.