Materials Data on NaDyH2S2O9 by Materials Project

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

DOI:https://doi.org/10.17188/1676138· OSTI ID:1676138

NaDyH2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.42 Å) and two longer (2.59 Å) Na–O bond lengths. Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.36–2.52 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Dy3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Dy3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Dy3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one S6+ 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: 1676138
• Report Number(s): mp-1195286
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-H-Na-O-S
NaDyH2S2O9
crystal structure