Materials Data on Y5S7 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1191312· OSTI ID:1191312

Y5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three YS6 octahedra, corners with six equivalent YS7 pentagonal bipyramids, edges with five 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 Y–S bond distances ranging from 2.69–2.83 Å. In the second Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with eight 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 22–67°. There are a spread of Y–S bond distances ranging from 2.75–2.95 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with six equivalent YS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.69 Å) and four longer (2.75 Å) Y–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to five Y atoms to form SY5 trigonal bipyramids that share corners with five equivalent SY4 tetrahedra, corners with four equivalent SY5 trigonal bipyramids, an edgeedge with one SY4 tetrahedra, and edges with five 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 equivalent SY4 tetrahedra, corners with nine SY5 trigonal bipyramids, and edges with four SY5 trigonal bipyramids. In the third 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 SY5 trigonal bipyramids, edges with three equivalent SY4 tetrahedra, and edges with six SY5 trigonal bipyramids. In the fourth S site, S is bonded in a square co-planar geometry to four equivalent Y atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1191312
• Report Number(s): mp-15670
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
S-Y
Y5S7
crystal structure