DOI: 10.17188/1282668
title: Materials Data on Pr10US16 by Materials Project

description: UPr10S16 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 four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.01 Å) U–S bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.19 Å. In the second Pr site, Pr is bonded to eight S atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent PrS8 hexagonal bipyramids, edges with two equivalent US8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.88–3.07 Å. In the third Pr site, Pr is bonded to eight S atoms to form distorted PrS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with four PrS8 hexagonal bipyramids, edges with two equivalent PrS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with four PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.15 Å. There are four inequivalent S sites. In the first S site, S is bonded to five Pr atoms to form SPr5 square pyramids that share corners with eight SPr5U octahedra, corners with four equivalent SPr5 square pyramids, corners with four equivalent SPr5 trigonal bipyramids, edges with three SPr5U octahedra, edges with two equivalent SPr5 trigonal bipyramids, faces with two equivalent SPr5U octahedra, and a faceface with one SPr5 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 Pr atoms to form distorted SPr5U octahedra that share corners with seven SPr5U octahedra, corners with four equivalent SPr5 square pyramids, corners with four equivalent SPr5 trigonal bipyramids, edges with three SPr5U octahedra, edges with two equivalent SPr5 square pyramids, an edgeedge with one SPr5 trigonal bipyramid, faces with three SPr5U octahedra, and faces with two equivalent SPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–50°. In the third S site, S is bonded to five Pr atoms to form SPr5 trigonal bipyramids that share corners with eight SPr5U octahedra, corners with four equivalent SPr5 square pyramids, a cornercorner with one SPr5 trigonal bipyramid, edges with three SPr5U octahedra, edges with two equivalent SPr5 square pyramids, edges with three equivalent SPr5 trigonal bipyramids, and faces with two equivalent SPr5U octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the fourth S site, S is bonded to one U and five Pr atoms to form distorted SPr5U octahedra that share corners with seven SPr5U octahedra, corners with four equivalent SPr5 square pyramids, corners with four equivalent SPr5 trigonal bipyramids, edges with three SPr5U octahedra, an edgeedge with one SPr5 square pyramid, edges with two equivalent SPr5 trigonal bipyramids, faces with three SPr5U octahedra, and faces with two equivalent SPr5 square pyramids. The corner-sharing octahedra tilt angles range from 16–50°.