Materials Data on YAgS2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1665477· OSTI ID:1665477

YAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four YS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Y–S bond distances ranging from 2.75–2.78 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four YS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Y–S bond distances ranging from 2.75–2.78 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four YS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Y–S bond distances ranging from 2.74–2.79 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four YS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Y–S bond distances ranging from 2.75–2.78 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three YS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six YS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–77°. There are a spread of Ag–S bond distances ranging from 2.46–3.15 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three YS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six YS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–78°. There are a spread of Ag–S bond distances ranging from 2.46–3.23 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three YS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six YS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–74°. There are a spread of Ag–S bond distances ranging from 2.47–3.19 Å. In the fourth Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three YS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six YS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–78°. There are a spread of Ag–S bond distances ranging from 2.46–3.28 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Y3+ and two Ag1+ atoms to form a mixture of distorted corner and edge-sharing SY3Ag2 square pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Y3+ and three Ag1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Y3+ and three Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Y3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Y3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SY3Ag2 square pyramids. In the sixth S2- site, S2- is bonded to three Y3+ and two Ag1+ atoms to form a mixture of distorted corner and edge-sharing SY3Ag2 square pyramids. In the seventh S2- site, S2- is bonded to three Y3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SY3Ag2 square pyramids. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Y3+ and three Ag1+ 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: 1665477
• Report Number(s): mp-1207671
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-S-Y
YAgS2
crystal structure