Materials Data on UO3 by Materials Project

Abstract

UO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five 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 29°. There are a spread of U–O bond distances ranging from 2.01–2.13 Å. In the second U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.52 Å. In the third U6+ site, U6+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.57 Å. In the fourth U6+ site, U6+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.65 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of U–O bond distances ranging from 1.91–2.21 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two U6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three U6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three U6+ atoms.