Materials Data on UCd3O6 by Materials Project

Abstract

UCd3O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are four shorter (2.07 Å) and two longer (2.18 Å) U–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Cd–O bond distances ranging from 2.27–2.39 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three Cd2+ atoms to form distorted corner-sharing OUCd3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Cd2+ atoms.