Materials Data on Th3U3P8 by Materials Project

Abstract

U3Th3P8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to eight P3- atoms to form distorted UP8 hexagonal bipyramids that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent ThP8 hexagonal bipyramids, edges with four equivalent ThP8 hexagonal bipyramids, faces with four equivalent UP8 hexagonal bipyramids, and faces with four equivalent ThP8 hexagonal bipyramids. There are a spread of U–P bond distances ranging from 2.82–2.94 Å. In the second U4+ site, U4+ is bonded to eight P3- atoms to form distorted UP8 hexagonal bipyramids that share corners with two equivalent UP8 hexagonal bipyramids, corners with six ThP8 hexagonal bipyramids, edges with four equivalent UP8 hexagonal bipyramids, faces with two equivalent UP8 hexagonal bipyramids, and faces with six ThP8 hexagonal bipyramids. There are a spread of U–P bond distances ranging from 2.83–2.97 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to eight P3- atoms to form distorted ThP8 hexagonal bipyramids that share corners with two equivalent ThP8 hexagonal bipyramids, corners with six UP8 hexagonal bipyramids, edges with four equivalent ThP8 hexagonal bipyramids, faces with two equivalent ThP8 hexagonal bipyramids, and faces with six UP8 hexagonal bipyramids. There are a spread of Th–P bond distances ranging from 2.90–3.02 Å. In the second Th4+ site, Th4+ is bonded to eight P3- atoms to form distorted ThP8 hexagonal bipyramids that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent ThP8 hexagonal bipyramids, edges with four equivalent UP8 hexagonal bipyramids, faces with four equivalent UP8 hexagonal bipyramids, and faces with four equivalent ThP8 hexagonal bipyramids. There are a spread of Th–P bond distances ranging from 2.91–3.02 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 13–53°. In the second P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 14–53°. In the third P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. In the fourth P3- site, P3- is bonded to three U4+ and three Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing PTh3U3 octahedra. The corner-sharing octahedra tilt angles range from 13–54°.