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Materials Data on PuH8(SO6)2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1200114· OSTI ID:1200114
PuH8(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two PuH8(SO6)2 sheets oriented in the (0, 0, 1) direction. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.32–2.41 Å. There are four 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 0.99 Å. In the third 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 fourth 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 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Pu4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Pu4+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Pu4+ 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:
1200114
Report Number(s):
mp-24478
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
H-O-Pu-S
PuH8(SO6)2
crystal structure