Materials Data on Y4US7 by Materials Project

Abstract

UY4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with three YS6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent US6 octahedra, edges with three equivalent YS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of U–S bond distances ranging from 2.70–2.82 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent US6 octahedra, corners with four YS6 octahedra, an edgeedge with one US6 octahedra, edges with three equivalent YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Y–S bond distances ranging from 2.75–2.96 Å. In the second Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent US6 octahedra, corners with six YS6 octahedra, edges with four YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are a spread of Y–S bond distances ranging from 2.73–2.97 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent US6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent US6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Y–S bond distances ranging from 2.70–2.80 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one US6 octahedra, a cornercorner with one YS6 octahedra, corners with four YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with six YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Y–S bond distances ranging from 2.68–2.75 Å. There are seven inequivalent S sites. In the first S site, S is bonded to one U and three Y atoms to form distorted SY3U tetrahedra that share corners with three SY3U tetrahedra, corners with nine SY4U trigonal bipyramids, and edges with four SY5 trigonal bipyramids. In the second S site, S is bonded to four Y atoms to form distorted SY4 tetrahedra that share corners with three SY3U tetrahedra, corners with nine SY4U trigonal bipyramids, and edges with four SY5 trigonal bipyramids. In the third S site, S is bonded to one U and four Y atoms to form SY4U trigonal bipyramids that share corners with five SY3U tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY4 tetrahedra, and edges with five SY4U trigonal bipyramids. In the fourth S site, S is bonded to two equivalent U and three Y atoms to form SY3U2 trigonal bipyramids that share corners with five SY3U tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY3U tetrahedra, and edges with five SY4U trigonal bipyramids. In the fifth S site, S is bonded in a square co-planar geometry to two equivalent U and two equivalent Y atoms. In the sixth S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY3U tetrahedra, corners with six SY5 trigonal bipyramids, edges with three SY3U tetrahedra, and edges with six SY3U2 trigonal bipyramids. In the seventh S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with six SY4U trigonal bipyramids, edges with three SY3U tetrahedra, and edges with six SY4U trigonal bipyramids.