Materials Data on Dy6Al2SiS14 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754837· OSTI ID:1754837

Dy6Al2SiS14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.69–2.96 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.73–3.08 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.42 Å) and three longer (2.48 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Al–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.13 Å) and three longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Dy3+ and one Si4+ atom to form distorted corner-sharing SDy3Si tetrahedra. In the second S2- site, S2- is bonded to three equivalent Dy3+ and one Al3+ atom to form distorted corner-sharing SDy3Al tetrahedra. In the third S2- site, S2- is bonded to three Dy3+ and one Al3+ atom to form distorted SDy3Al trigonal pyramids that share corners with three SDy3Si tetrahedra and edges with two equivalent SDy3Al trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom.

• 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: 1754837
• Report Number(s): mp-1225400
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Dy-S-Si
Dy6Al2SiS14
crystal structure