Materials Data on Ce10US16 by Materials Project

Abstract

UCe10S16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. U is bonded to eight S atoms to form distorted US8 hexagonal bipyramids that share corners with eight CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight CeS8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (2.96 Å) U–S bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to eight S atoms to form distorted CeS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six CeS8 hexagonal bipyramids, edges with four CeS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.82–3.12 Å. In the second Ce site, Ce is bonded to eight S atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight CeS8 hexagonal bipyramids, edges with two equivalent US8 hexagonal bipyramids, and faces with eight CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.83–3.01 Å. In the third Ce site, Ce is bonded to eight S atoms to form distorted CeS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six CeS8 hexagonal bipyramids, edges with four CeS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.84–3.10 Å. There are four inequivalent S sites. In the first S site, S is bonded to five Ce atoms to form SCe5 square pyramids that share corners with eight SCe5U octahedra, corners with four equivalent SCe5 square pyramids, corners with four equivalent SCe5 trigonal bipyramids, edges with three SCe5U octahedra, edges with two equivalent SCe5 trigonal bipyramids, faces with two equivalent SCe5U octahedra, and a faceface with one SCe5 square pyramid. The corner-sharing octahedra tilt angles range from 12–53°. In the second S site, S is bonded to one U and five Ce atoms to form distorted SCe5U octahedra that share corners with seven SCe5U octahedra, corners with four equivalent SCe5 square pyramids, corners with four equivalent SCe5 trigonal bipyramids, edges with three SCe5U octahedra, edges with two equivalent SCe5 square pyramids, an edgeedge with one SCe5 trigonal bipyramid, faces with three SCe5U octahedra, and faces with two equivalent SCe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–49°. In the third S site, S is bonded to five Ce atoms to form SCe5 trigonal bipyramids that share corners with eight SCe5U octahedra, corners with four equivalent SCe5 square pyramids, a cornercorner with one SCe5 trigonal bipyramid, edges with three SCe5U octahedra, edges with two equivalent SCe5 square pyramids, edges with three equivalent SCe5 trigonal bipyramids, and faces with two equivalent SCe5U octahedra. The corner-sharing octahedra tilt angles range from 20–53°. In the fourth S site, S is bonded to one U and five Ce atoms to form distorted SCe5U octahedra that share corners with seven SCe5U octahedra, corners with four equivalent SCe5 square pyramids, corners with four equivalent SCe5 trigonal bipyramids, edges with three SCe5U octahedra, an edgeedge with one SCe5 square pyramid, edges with two equivalent SCe5 trigonal bipyramids, faces with three SCe5U octahedra, and faces with two equivalent SCe5 square pyramids. The corner-sharing octahedra tilt angles range from 16–49°.