Materials Data on ThH18S2O17 by Materials Project

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

DOI:https://doi.org/10.17188/1651583· OSTI ID:1651583

ThH18S2O17 is gamma plutonium-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two ThH18S2O17 clusters. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.58 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ 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: 1651583
• Report Number(s): mp-1201348
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-O-S-Th
ThH18S2O17
crystal structure