Materials Data on DyAgS2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704381· OSTI ID:1704381

DyAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 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 DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 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 2.47–3.14 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–75°. There are a spread of Ag–S bond distances ranging from 2.48–3.15 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–79°. There are a spread of Ag–S bond distances ranging from 2.47–3.26 Å. In the fourth Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–80°. There are a spread of Ag–S bond distances ranging from 2.46–3.30 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and three Ag1+ atoms to form distorted SDy3Ag3 octahedra that share corners with seven SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with four SDy3Ag2 square pyramids. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with five SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 3–29°. In the third S2- site, S2- is bonded to three Dy3+ and two Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with two equivalent SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 76–78°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Dy3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Dy3+ and two Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with two equivalent SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 78°. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Dy3+ and three Ag1+ atoms. In the seventh S2- site, S2- is bonded to three Dy3+ and two equivalent Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with five SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 1–31°. In the eighth S2- site, S2- is bonded to three Dy3+ and three Ag1+ atoms to form distorted SDy3Ag3 octahedra that share corners with seven SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with four SDy3Ag2 square pyramids.

• 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: 1704381
• Report Number(s): mp-1200233
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Dy-S
DyAgS2
crystal structure